N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxopentanamide

• ChemBase编号: 621182
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(=O)CCC)C
• Canonical SMILES: CCCC(=O)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C18H24N2O2/c1-5-7-16(21)18(22)19-10-13-8-11(3)9-14-12(4)15(6-2)20-17(13)14/h8-9,20H,5-7,10H2,1-4H3,(H,19,22)
• InChIKey: BZUJOCCPMPTNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxopentanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxopentanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 13.0682535
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1998734
• LogD (pH = 7.4): 4.1998725
• Log P: 4.1998734
• 摩尔折射率: 89.3917 cm^3
• 极化性: 35.00041 Å^3
• 极化表面积: 61.96 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: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.43
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 6