N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide

• ChemBase编号: 569375
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1cc(OC3CCCC3)c(cc1)OC)Cc1ccncc1)c2)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccncc1
• InChI: InChI=1S/C30H33N3O3/c1-20-21(2)32-27-10-9-24(17-26(20)27)30(34)33(18-22-12-14-31-15-13-22)19-23-8-11-28(35-3)29(16-23)36-25-6-4-5-7-25/h8-17,25,32H,4-7,18-19H2,1-3H3
• InChIKey: APPOJHKPEAKZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• 别名: N-[3-(cyclopentyloxy)-4-methoxybenzyl]-2,3-dimethyl-N-(4-pyridinylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.122093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.244019
• LogD (pH = 7.4): 5.3519964
• Log P: 5.353616
• 摩尔折射率: 142.6151 cm^3
• 极化性: 55.54986 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.92
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7