methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylate|Methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)-benzyl]-1,6-dihydro-3-pyridinecarboxylate|methyl 5-chloro-6-oxo-1-{[4-(...

基本信息

化学结构

分子式

C₁₅H₁₁ClF₃NO₃

分子量

345.7009496

精确质量

345.03795556

电荷

InChI

InChI=1S/C15H11ClF3NO3/c1-23-14(22)10-6-12(16)13(21)20(8-10)7-9-2-4-11(5-3-9)15(17,18)19/h2-6,8H,7H2,1H3

InChIKey

QTCOGJHCBYIFGA-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)Cl

Isomeric Smiles

c1c(ccc(c1)C(F)(F)F)Cn1c(=O)c(cc(c1)C(=O)OC)Cl

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.3179264

LogD (pH = 7.4)

3.3179264

Log P

3.3179264

摩尔折射率

79.0879

极化性

28.957752

极化表面积

46.61

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传统名

methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylate

别名

Methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)-benzyl]-1,6-dihydro-3-pyridinecarboxylatemethyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylateMethyl 5-chloro-1,6-dihydro-6-oxo-1-[4-(trifluoromethyl)benzyl]pyridine-3-carboxylate

IUPAC标准名

methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylate

名称和标识

数据登录号

MDL号

MFCD09027141

PubChem SID

162049078

PubChem CID

18526237

数据登录号