ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate|Ethyl 1-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino]-2-methyl-6...

基本信息

化学结构

分子式

C₁₆H₁₇ClF₃N₃O₃

分子量

391.7726896

精确质量

391.09105376

电荷

InChI

InChI=1S/C16H17ClF3N3O3/c1-4-26-15(25)11-5-6-13(24)23(9(11)2)22(3)14-12(17)7-10(8-21-14)16(18,19)20/h7-8H,4-6H2,1-3H3

InChIKey

JPYWOMGBEGLQPX-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C1=C(C)N(C(=O)CC1)N(c1ncc(cc1Cl)C(F)(F)F)C

Isomeric Smiles

N1(C(=C(C(=O)OCC)CCC1=O)C)N(c1ncc(cc1Cl)C(F)(F)F)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.1280792

LogD (pH = 7.4)

3.1281633

Log P

3.1281645

摩尔折射率

100.709

极化性

33.239834

极化表面积

62.74

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 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

别名

Ethyl 1-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylateEthyl 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl ](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydro-ethyl 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

IUPAC传统名

ethyl 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-2-methyl-6-oxo-4,5-dihydropyridine-3-carboxylate

名称和标识

数据登录号

MDL号

MFCD01568671

PubChem SID

162046612

PubChem CID

2783050

数据登录号