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

• ChemBase编号: 414146
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c2)C)C
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccncc1)C
• InChI: InChI=1S/C28H31N3O2/c1-19(2)18-33-25-8-5-22(6-9-25)16-31(17-23-11-13-29-14-12-23)28(32)24-7-10-27-26(15-24)20(3)21(4)30-27/h5-15,19,30H,16-18H2,1-4H3
• InChIKey: BXPWVXODIOFPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• 别名: N-(4-isobutoxybenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.291291
• LogD (pH = 7.4): 5.399269
• Log P: 5.4008884
• 摩尔折射率: 133.4829 cm^3
• 极化性: 51.945034 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 5.06
• LOG S: -7.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7