N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 516173
• 分子式: C23H20N2O3
• 平均质量: 372.4165
• 单一同位素质量: 372.14739251
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1coc(=O)cc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(=O)oc2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H20N2O3/c1-14-10-18(12-24-23(27)17-8-9-20(26)28-13-17)22-19(11-14)15(2)21(25-22)16-6-4-3-5-7-16/h3-11,13,25H,12H2,1-2H3,(H,24,27)
• InChIKey: XIOQAVOVLOETPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxopyran-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.365876
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.015114
• LogD (pH = 7.4): 4.0151143
• Log P: 4.0151143
• 摩尔折射率: 109.6088 cm^3
• 极化性: 43.696968 Å^3
• 极化表面积: 71.19 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: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.72
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4