N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 783613
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)C1CNCC1)c(c2)C
• Canonical SMILES: O=C(C1CNCC1)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C16H18N2O3/c1-9-6-15(19)21-14-5-10(2)13(7-12(9)14)18-16(20)11-3-4-17-8-11/h5-7,11,17H,3-4,8H2,1-2H3,(H,18,20)
• InChIKey: IAIPZJFUYHGRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)pyrrolidine-3-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.274473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5857185
• LogD (pH = 7.4): -1.2161592
• Log P: 1.6488026
• 摩尔折射率: 81.4114 cm^3
• 极化性: 30.509563 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.44
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 2