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

• ChemBase编号: 628835
• 分子式: C24H23ClN4O3S
• 平均质量: 482.98242
• 单一同位素质量: 482.1179393
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCOCC1)Cc1occc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C24H23ClN4O3S/c1-16-26-22(15-33-16)24(30)29(14-20-3-2-8-32-20)13-18-11-17-4-5-19(25)12-21(17)27-23(18)28-6-9-31-10-7-28/h2-5,8,11-12,15H,6-7,9-10,13-14H2,1H3
• InChIKey: JCQXHBHUUFXFBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1458144
• LogD (pH = 7.4): 4.193199
• Log P: 4.193839
• 摩尔折射率: 128.3657 cm^3
• 极化性: 49.412064 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.14
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6