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

• ChemBase编号: 849114
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1nnn[nH]1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1[nH]nnn1
• InChI: InChI=1S/C20H20N6O2/c1-26-16-10-6-5-9-15(16)20(19(26)28,11-14-7-3-2-4-8-14)12-18(27)21-13-17-22-24-25-23-17/h2-10H,11-13H2,1H3,(H,21,27)(H,22,23,24,25)
• InChIKey: QHKKLWGPTGLBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.113313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.006740413
• LogD (pH = 7.4): -0.39490455
• Log P: 1.2079792
• 摩尔折射率: 105.6578 cm^3
• 极化性: 39.159943 Å^3
• 极化表面积: 103.87 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: 1.29
• LOG S: -3.05
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6