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

• ChemBase编号: 835877
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1ncccc1)Cc1ccc(OC3CCOC3)cc1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N(Cc1ccccn1)Cc1ccc(cc1)OC1CCOC1
• InChI: InChI=1S/C28H29N3O3/c1-19-20(2)30-27-11-8-22(15-26(19)27)28(32)31(17-23-5-3-4-13-29-23)16-21-6-9-24(10-7-21)34-25-12-14-33-18-25/h3-11,13,15,25,30H,12,14,16-18H2,1-2H3
• InChIKey: BKBDRXWLGHDUQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.12138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.121624
• LogD (pH = 7.4): 4.1390567
• Log P: 4.1392837
• 摩尔折射率: 132.8266 cm^3
• 极化性: 51.876743 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.5
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7