N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 577847
• 分子式: C34H33N3O3
• 平均质量: 531.64412
• 单一同位素质量: 531.25219193
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1)C)C
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccncc1
• InChI: InChI=1S/C34H33N3O3/c1-22-23(2)36-33-29(22)9-6-10-30(33)34(38)37(20-24-13-15-35-16-14-24)21-25-11-12-31(32(17-25)39-3)40-28-18-26-7-4-5-8-27(26)19-28/h4-17,28,36H,18-21H2,1-3H3
• InChIKey: NOESFHVQKONZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2,3-dimethyl-N-(4-pyridinylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.077742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.0021067
• LogD (pH = 7.4): 6.1100845
• Log P: 6.1117043
• 摩尔折射率: 158.5493 cm^3
• 极化性: 61.323715 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: 5.33
• LOG S: -8.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7