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

• ChemBase编号: 392857
• 分子式: C23H18N2O4
• 平均质量: 386.40002
• 单一同位素质量: 386.12665707
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C23H18N2O4/c1-15-7-2-4-10-19(15)29-23-16(8-6-12-24-23)14-25-22(27)21-13-18(26)17-9-3-5-11-20(17)28-21/h2-13H,14H2,1H3,(H,25,27)
• InChIKey: IURBKWDRCTXJON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.993937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.828742
• LogD (pH = 7.4): 3.8288054
• Log P: 3.8288074
• 摩尔折射率: 109.3635 cm^3
• 极化性: 41.28869 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: 2.59
• LOG S: -4.23
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5