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

• ChemBase编号: 593213
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)C1COCC1)c(c2)C
• Canonical SMILES: O=C(C1COCC1)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C16H17NO4/c1-9-6-15(18)21-14-5-10(2)13(7-12(9)14)17-16(19)11-3-4-20-8-11/h5-7,11H,3-4,8H2,1-2H3,(H,17,19)
• InChIKey: PYQZMSTWYAUQAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9662305
• LogD (pH = 7.4): 1.9662305
• Log P: 1.9662305
• 摩尔折射率: 79.7305 cm^3
• 极化性: 29.69254 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 1.49
• LOG S: -2.57
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 2