N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 332884
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CCOCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCOCC1)C
• InChI: InChI=1S/C19H26N2O2/c1-4-17-13(3)16-10-12(2)9-15(18(16)21-17)11-20-19(22)14-5-7-23-8-6-14/h9-10,14,21H,4-8,11H2,1-3H3,(H,20,22)
• InChIKey: AAFIYNLNPFHOEQ-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]oxane-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]oxane-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1865551
• LogD (pH = 7.4): 3.1865551
• Log P: 3.1865551
• 摩尔折射率: 93.5685 cm^3
• 极化性: 36.73393 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
• Acid pKa: 15.928324

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4