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

• ChemBase编号: 469823
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nnn[nH]1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C20H22N6O2/c1-13-15(10-19(28)21-11-18-22-24-25-23-18)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,21,28)(H,22,23,24,25)
• InChIKey: PYIOUWNQUNIUCQ-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-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.1133094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17948301
• LogD (pH = 7.4): -0.22215976
• Log P: 1.3807241
• 摩尔折射率: 108.0027 cm^3
• 极化性: 39.259544 Å^3
• 极化表面积: 105.56 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: 1.01
• LOG S: -2.82
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6