N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 600455
• 分子式: C27H25FN4O4S
• 平均质量: 520.5752032
• 单一同位素质量: 520.15805452
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCOCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H25FN4O4S/c1-17-29-23(15-37-17)27(33)32(13-18-2-5-24-25(10-18)36-16-35-24)14-20-11-19-3-4-21(28)12-22(19)30-26(20)31-6-8-34-9-7-31/h2-5,10-12,15H,6-9,13-14,16H2,1H3
• InChIKey: FPZBWQGPQGETAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1997848
• LogD (pH = 7.4): 4.2941327
• Log P: 4.295483
• 摩尔折射率: 137.1533 cm^3
• 极化性: 52.813686 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.59
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6