CAS 5937-24-6|ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate|3,4-Dihydro-5-(ethoxycarbonyl)-4-(4-fluorophenyl)-6-methylpyrimidin-2(1H)-one|Ethyl 4-(4-fluorophenyl...

基本信息

化学结构

分子式

C₁₄H₁₅FN₂O₃

分子量

278.2789032

精确质量

278.10667057

电荷

InChI

InChI=1S/C14H15FN2O3/c1-3-20-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,19)

InChIKey

QGHWHUHDQUDRRI-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)F

Isomeric Smiles

N1C(c2ccc(cc2)F)C(=C(NC1=O)C)C(=O)OCC

计算属性

JChem

Acid pKa

12.35076

质子受体

质子供体

LogD (pH = 5.5)

1.3830042

LogD (pH = 7.4)

1.383

Log P

1.3830043

摩尔折射率

71.6503

极化性

26.934887

极化表面积

67.43

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

别名

3,4-Dihydro-5-(ethoxycarbonyl)-4-(4-fluorophenyl)-6-methylpyrimidin-2(1H)-oneEthyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylateEthyl 4-(4-fluorophenyl)-6-methyl-2-(1H,3H)-pyrimidone-5-carboxylateEthyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate4-(4-氟苯基)-1,2,3,4-四氢-6-甲基-2-氧代-5-嘧啶羧酸乙酯4-(4-氟苯基)-6-甲基-2-(1H,3H)-嘧啶酮-5-羧酸乙酯

IUPAC传统名

ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

名称和标识

数据登录号

PubChem SID

PubChem CID

MDL号

CAS号