N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 414771
• 分子式: C24H23ClN4O2S
• 平均质量: 466.98302
• 单一同位素质量: 466.12302468
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCCC1)Cc1occc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C24H23ClN4O2S/c1-16-26-22(15-32-16)24(30)29(14-20-5-4-10-31-20)13-18-11-17-6-7-19(25)12-21(17)27-23(18)28-8-2-3-9-28/h4-7,10-12,15H,2-3,8-9,13-14H2,1H3
• InChIKey: WXCLDCVQKRMONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.765076
• LogD (pH = 7.4): 4.8174257
• Log P: 4.818137
• 摩尔折射率: 126.8322 cm^3
• 极化性: 48.6997 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -6.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6