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

• ChemBase编号: 793666
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: C(=O)(c1c(ccnc1)C)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1cnccc1C)C
• InChI: InChI=1S/C18H16N2O3/c1-10-4-5-19-9-14(10)18(22)20-15-8-13-11(2)7-17(21)23-16(13)6-12(15)3/h4-9H,1-3H3,(H,20,22)
• InChIKey: KTIGPHVUPDZLMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.012072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9446807
• LogD (pH = 7.4): 2.9832873
• Log P: 2.9838095
• 摩尔折射率: 89.2896 cm^3
• 极化性: 32.779488 Å^3
• 极化表面积: 68.29 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: 1.87
• LOG S: -3.04
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2