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

• ChemBase编号: 574343
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncn[nH]1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1ncn[nH]1
• InChI: InChI=1S/C21H23N5O2/c1-14-16(10-20(28)22-11-19-23-13-24-25-19)21-17(8-5-9-18(21)27)26(14)12-15-6-3-2-4-7-15/h2-4,6-7,13H,5,8-12H2,1H3,(H,22,28)(H,23,24,25)
• InChIKey: GXHXYUDNDWSYFO-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-(1H-1,2,4-triazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2H-1,2,4-triazol-3-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.291059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7418442
• LogD (pH = 7.4): 1.6914542
• Log P: 1.7425987
• 摩尔折射率: 108.6036 cm^3
• 极化性: 40.103634 Å^3
• 极化表面积: 92.67 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -4.36
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6