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

• ChemBase编号: 823832
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CC(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC(C)C)C
• InChI: InChI=1S/C18H26N2O/c1-6-16-13(5)15-9-12(4)8-14(18(15)20-16)10-19-17(21)7-11(2)3/h8-9,11,20H,6-7,10H2,1-5H3,(H,19,21)
• InChIKey: UVFOIISURZAVOU-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]-3-methylbutanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methylbutanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 16.200636
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.197673
• LogD (pH = 7.4): 4.197673
• Log P: 4.197673
• 摩尔折射率: 88.5943 cm^3
• 极化性: 34.965935 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 3.99
• LOG S: -4.7
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5