2-(3-acetyl-1H-indol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide

• ChemBase编号: 842919
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCC1(CO)CCC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCC1(CO)CCC1
• InChI: InChI=1S/C20H26N2O3/c1-3-17(19(25)21-12-20(13-23)9-6-10-20)22-11-16(14(2)24)15-7-4-5-8-18(15)22/h4-5,7-8,11,17,23H,3,6,9-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: MSABYKMHOICGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.865184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1617105
• LogD (pH = 7.4): 2.1617105
• Log P: 2.1617105
• 摩尔折射率: 96.9812 cm^3
• 极化性: 38.78775 Å^3
• 极化表面积: 71.33 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7