N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 850257
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)cc(=O)cc(o1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C20H18N2O4/c1-13-11-16(23)12-18(26-13)20(24)22-19(15-7-9-21-10-8-15)14-3-5-17(25-2)6-4-14/h3-12,19H,1-2H3,(H,22,24)
• InChIKey: YHKYNWLQHNSWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8647003
• LogD (pH = 7.4): 1.9694129
• Log P: 1.9709818
• 摩尔折射率: 98.9805 cm^3
• 极化性: 37.031982 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.61
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5