2-[(3-ethyl-1H-indol-2-yl)formamido]-N,N,3-trimethylbutanamide

• ChemBase编号: 622359
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NC(C(=O)N(C)C)C(C)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NC(C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H25N3O2/c1-6-12-13-9-7-8-10-14(13)19-16(12)17(22)20-15(11(2)3)18(23)21(4)5/h7-11,15,19H,6H2,1-5H3,(H,20,22)
• InChIKey: GOXNXRJQKQPORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-indol-2-yl)formamido]-N,N,3-trimethylbutanamide
• IUPAC传统名: 2-[(3-ethyl-1H-indol-2-yl)formamido]-N,N,3-trimethylbutanamide
• 别名: N-{1-[(dimethylamino)carbonyl]-2-methylpropyl}-3-ethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.4247465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5989676
• LogD (pH = 7.4): 2.5989673
• Log P: 2.5989676
• 摩尔折射率: 91.829 cm^3
• 极化性: 36.07836 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 3.2
• LOG S: -4.23
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5