CAS 31430-15-6|methyl N-[5-(4-fluorobenzoyl)-3H-1,3-benzodiazol-2-yl]carbamate|Flubendazole|methyl N-[6-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate|Flutelmium|flubendazole|[5-(4-氟苯甲酰)-1H-...

基本信息

化学结构

分子式

C₁₆H₁₂FN₃O₃

分子量

313.2831832

精确质量

313.08626948

电荷

InChI

InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)

InChIKey

CPEUVMUXAHMANV-UHFFFAOYSA-N

Canonic Smiles

COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F

Isomeric Smiles

c1(C(=O)c2cc3c(cc2)nc([nH]3)NC(=O)OC)ccc(cc1)F

计算属性

JChem

Acid pKa

9.169943

质子受体

质子供体

LogD (pH = 5.5)

3.3992493

LogD (pH = 7.4)

3.396349

Log P

3.4028106

摩尔折射率

81.7203

极化性

31.548134

极化表面积

84.08

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC传统名

methyl N-[5-(4-fluorobenzoyl)-3H-1,3-benzodiazol-2-yl]carbamate flubendazole

别名

FlubendazoleFlutelmium[5-(4-氟苯甲酰)-1H-苯并咪唑-2-基]氨基甲酸甲酯氟苯咪唑氟苯达唑FlubendazolMethyl [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamateFlumoxanalMethyl (5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamateNSC 313680[5-(4-Fluorobenzoyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester5-(p-Fluorobenzoyl)-2-benzimidazolecarbamic Acid Methyl EsterFlubenvetR 17899Methyl (5-p-Fluorobenzoyl-2-benzimidazolyl)carbamateFlumoxaneFlubenolN-[6-(4-Fluorobenzoyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl EsterR 17889FlumoxalFluvermal

IUPAC标准名

methyl N-[6-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate

名称和标识

数据登录号

EC号

MDL号

CAS号

PubChem SID