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

• ChemBase编号: 547346
• 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(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C28H28ClN3O3/c1-19-25-14-22(29)8-9-26(25)31-27(19)28(33)32(16-23-6-2-3-11-30-23)15-20-5-4-7-24(13-20)35-18-21-10-12-34-17-21/h2-9,11,13-14,21,31H,10,12,15-18H2,1H3
• InChIKey: UEVWAXUAGJXHGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.563658
• LogD (pH = 7.4): 4.581089
• Log P: 4.581317
• 摩尔折射率: 137.3428 cm^3
• 极化性: 53.812435 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: -7.2
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8