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

• ChemBase编号: 769138
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1[nH]c(=O)[nH]n1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H23N5O3/c1-13-15(10-19(28)22-11-18-23-21(29)25-24-18)20-16(8-5-9-17(20)27)26(13)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H,22,28)(H2,23,24,25,29)
• InChIKey: XNCJJRVBKYEDBF-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-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.413791
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4682758
• LogD (pH = 7.4): 1.43176
• Log P: 1.4687653
• 摩尔折射率: 108.409 cm^3
• 极化性: 40.63527 Å^3
• 极化表面积: 104.59 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: 3
• Log P: 0.37
• LOG S: -2.38
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6