3-acetamido-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide

• ChemBase编号: 595678
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CC(NC(=O)C)C)C
• Canonical SMILES: O=C(CC(NC(=O)C)C)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H25N3O2/c1-10-6-15(18-16(7-10)12(3)13(4)21-18)9-19-17(23)8-11(2)20-14(5)22/h6-7,11,21H,8-9H2,1-5H3,(H,19,23)(H,20,22)
• InChIKey: YWWFMLHQXLSIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide
• IUPAC传统名: 3-acetamido-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide
• 别名: 3-(acetylamino)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.545603
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7913314
• LogD (pH = 7.4): 1.7913314
• Log P: 1.7913315
• 摩尔折射率: 92.2155 cm^3
• 极化性: 36.12704 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.72
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5