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

• ChemBase编号: 829046
• 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(OCC2COCC2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC1COCC1
• InChI: InChI=1S/C28H28ClN3O3/c1-19-25-13-23(29)6-9-26(25)31-27(19)28(33)32(16-21-3-2-11-30-14-21)15-20-4-7-24(8-5-20)35-18-22-10-12-34-17-22/h2-9,11,13-14,22,31H,10,12,15-18H2,1H3
• InChIKey: BKGMMALMAGDMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-3-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): 4.427594
• LogD (pH = 7.4): 4.498835
• Log P: 4.499845
• 摩尔折射率: 137.865 cm^3
• 极化性: 53.811546 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: 3.86
• LOG S: -6.75
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8