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

• ChemBase编号: 659236
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1cnccc1)Cc1cc(c(OC3CCOC3)cc1)OC)c2)C)C
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1cccnc1
• InChI: InChI=1S/C29H31N3O4/c1-19-20(2)31-26-8-7-23(14-25(19)26)29(33)32(17-22-5-4-11-30-15-22)16-21-6-9-27(28(13-21)34-3)36-24-10-12-35-18-24/h4-9,11,13-15,24,31H,10,12,16-18H2,1-3H3
• InChIKey: RMPUHRJXIRCGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2,3-dimethyl-N-(3-pyridinylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.12207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8278892
• LogD (pH = 7.4): 3.8991313
• Log P: 3.9001405
• 摩尔折射率: 139.812 cm^3
• 极化性: 54.383167 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.16
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7