N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 764330
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(=O)c2c(o1)cccc2)C)C
• InChI: InChI=1S/C20H20N2O3/c1-13-8-9-21-15(10-13)11-14(2)22(3)20(24)19-12-17(23)16-6-4-5-7-18(16)25-19/h4-10,12,14H,11H2,1-3H3
• InChIKey: DZVRPPLZRJNRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-oxochromene-2-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1101885
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4955385
• LogD (pH = 7.4): 2.6895998
• Log P: 2.6927984
• 摩尔折射率: 96.3019 cm^3
• 极化性: 36.48163 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.54
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4