N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 596649
• 分子式: C24H21ClN4O3S
• 平均质量: 480.96654
• 单一同位素质量: 480.10228923
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1scnc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1scnc1)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C24H21ClN4O3S/c1-28(2)23-17(8-16-4-5-18(25)9-19(16)27-23)12-29(24(30)22-10-26-13-33-22)11-15-3-6-20-21(7-15)32-14-31-20/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: PRPUKUAAGZMIAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5374184
• LogD (pH = 7.4): 4.598019
• Log P: 4.5988507
• 摩尔折射率: 128.3826 cm^3
• 极化性: 49.595253 Å^3
• 极化表面积: 67.79 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: 4.0
• LOG S: -4.9
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5