N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 528095
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c12c(C(=O)N(C3CC3)Cc3cc(OCc4ccncc4)c(cc3)OC)cccc2c(c([nH]1)C)C
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1cccc2c1[nH]c(c2C)C)C1CC1
• InChI: InChI=1S/C28H29N3O3/c1-18-19(2)30-27-23(18)5-4-6-24(27)28(32)31(22-8-9-22)16-21-7-10-25(33-3)26(15-21)34-17-20-11-13-29-14-12-20/h4-7,10-15,22,30H,8-9,16-17H2,1-3H3
• InChIKey: MDRZQACZIHBJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-cyclopropyl-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.86

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.078712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.360206
• LogD (pH = 7.4): 4.46295
• Log P: 4.464479
• 摩尔折射率: 133.4131 cm^3
• 极化性: 51.862804 Å^3
• 极化表面积: 67.45 Å^2