N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 384796
• 分子式: C24H22ClN3O3S
• 平均质量: 467.96778
• 单一同位素质量: 467.10704026
• SMILES: c1(nc2c(cc1CN(C(=O)c1scnc1)CCOC)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COCCN(C(=O)c1cncs1)Cc1cc2ccc(cc2nc1c1ccccc1OC)Cl
• InChI: InChI=1S/C24H22ClN3O3S/c1-30-10-9-28(24(29)22-13-26-15-32-22)14-17-11-16-7-8-18(25)12-20(16)27-23(17)19-5-3-4-6-21(19)31-2/h3-8,11-13,15H,9-10,14H2,1-2H3
• InChIKey: YOGZZESXXXFGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3769455
• LogD (pH = 7.4): 4.3770704
• Log P: 4.377072
• 摩尔折射率: 125.5319 cm^3
• 极化性: 50.545666 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6