N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 725253
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H16N4O3/c1-13-4-5-15-16(25)10-18(27-17(15)9-13)20(26)23-11-14-3-2-6-22-19(14)24-8-7-21-12-24/h2-10,12H,11H2,1H3,(H,23,26)
• InChIKey: SGOUQTGZAPGBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxochromene-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6406655
• LogD (pH = 7.4): 2.0678136
• Log P: 2.0916846
• 摩尔折射率: 111.0711 cm^3
• 极化性: 37.38688 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4