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

• ChemBase编号: 671842
• 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)C1COCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1COCC1)C
• InChI: InChI=1S/C18H24N2O2/c1-4-16-12(3)15-8-11(2)7-14(17(15)20-16)9-19-18(21)13-5-6-22-10-13/h7-8,13,20H,4-6,9-10H2,1-3H3,(H,19,21)
• InChIKey: DJAKCSVQWMPESJ-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]oxolane-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.864524
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.897894
• LogD (pH = 7.4): 2.897894
• Log P: 2.897894
• 摩尔折射率: 88.8135 cm^3
• 极化性: 34.888943 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.4
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4