2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 434961
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ccncc1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c2C(=O)CCCc2n(c1C)Cc1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C24H25N3O2/c1-17-20(14-23(29)26-15-18-10-12-25-13-11-18)24-21(8-5-9-22(24)28)27(17)16-19-6-3-2-4-7-19/h2-4,6-7,10-13H,5,8-9,14-16H2,1H3,(H,26,29)
• InChIKey: VWECVSNYWORMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.223924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7244081
• LogD (pH = 7.4): 2.8324742
• Log P: 2.8340955
• 摩尔折射率: 114.2582 cm^3
• 极化性: 43.27046 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.24
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6