1,6-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 846329
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C25H25N3O/c1-19-11-12-21-17-24(27(2)23(21)16-19)25(29)28(18-22-10-6-7-14-26-22)15-13-20-8-4-3-5-9-20/h3-12,14,16-17H,13,15,18H2,1-2H3
• InChIKey: JFMCMZASRXVZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)indole-2-carboxamide
• 别名: 1,6-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6108327
• LogD (pH = 7.4): 4.6282783
• Log P: 4.6285057
• 摩尔折射率: 117.1328 cm^3
• 极化性: 45.777214 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.56
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6