N-(4-{[(1H-indol-4-ylmethyl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 426785
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c([nH]cc1)cccc2CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-2-4-20(25)24-17-9-7-15(8-10-17)13-21(26)23-14-16-5-3-6-19-18(16)11-12-22-19/h3,5-12,22H,2,4,13-14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: HFRGFCLOWJWSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1H-indol-4-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[(1H-indol-4-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[(1H-indol-4-ylmethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.162185
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2337775
• LogD (pH = 7.4): 3.2337775
• Log P: 3.2337775
• 摩尔折射率: 103.8745 cm^3
• 极化性: 40.435764 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.13
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7