5-chloro-3-methyl-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 471276
• 分子式: C28H28ClN3O3
• 平均质量: 489.99322
• 单一同位素质量: 489.18191945
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C28H28ClN3O3/c1-19-25-14-22(29)8-11-26(25)31-27(19)28(33)32(17-21-4-2-12-30-15-21)16-20-6-9-23(10-7-20)35-18-24-5-3-13-34-24/h2,4,6-12,14-15,24,31H,3,5,13,16-18H2,1H3
• InChIKey: NMSYXUFQDAUUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8274083
• LogD (pH = 7.4): 4.898649
• Log P: 4.899659
• 摩尔折射率: 137.526 cm^3
• 极化性: 53.81144 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.97
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8