2-(3-acetyl-1H-indol-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}butanamide

• ChemBase编号: 404181
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1cc(c2nnn[nH]2)ccc1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C22H22N6O2/c1-3-19(28-13-18(14(2)29)17-9-4-5-10-20(17)28)22(30)23-12-15-7-6-8-16(11-15)21-24-26-27-25-21/h4-11,13,19H,3,12H2,1-2H3,(H,23,30)(H,24,25,26,27)
• InChIKey: DFANUXGNQOKNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]butanamide

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7546263
• LogD (pH = 7.4): 1.2459165
• Log P: 2.844368
• 摩尔折射率: 126.2402 cm^3
• 极化性: 44.614815 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.45
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7