N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 715358
• 分子式: C16H15NO4
• 平均质量: 285.2946
• 单一同位素质量: 285.10010797
• SMILES: c1(C(=O)NC2Cc3c(OC2)cccc3)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H15NO4/c1-10-6-13(18)8-15(21-10)16(19)17-12-7-11-4-2-3-5-14(11)20-9-12/h2-6,8,12H,7,9H2,1H3,(H,17,19)
• InChIKey: QPKKACUJEBFMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.048725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5813173
• LogD (pH = 7.4): 1.5813166
• Log P: 1.5813174
• 摩尔折射率: 79.3108 cm^3
• 极化性: 29.469145 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: 1.05
• LOG S: -2.18
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 2