N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 761341
• 分子式: C25H23ClN4O2S
• 平均质量: 478.99372
• 单一同位素质量: 478.12302468
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C25H23ClN4O2S/c1-14-20-9-18(26)3-4-22(20)29-23(14)25(32)30-7-5-19-17(12-30)10-27-15(2)21(19)11-28-24(31)16-6-8-33-13-16/h3-4,6,8-10,13,29H,5,7,11-12H2,1-2H3,(H,28,31)
• InChIKey: OXCZPAXZCSPPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[7-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
• 别名: N-({7-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.381748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4939647
• LogD (pH = 7.4): 3.662085
• Log P: 3.6647582
• 摩尔折射率: 131.7901 cm^3
• 极化性: 50.183292 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.24
• LOG S: -7.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4