2-methyl-N-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}propanamide

• ChemBase编号: 225884
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c12oc(=O)cc(c1ccc(c2)Oc1c(NC(=O)C(C)C)cccn1)C
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H18N2O4/c1-11(2)18(23)21-15-5-4-8-20-19(15)24-13-6-7-14-12(3)9-17(22)25-16(14)10-13/h4-11H,1-3H3,(H,21,23)
• InChIKey: RONDCPXRWIEOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[(4-methyl-2-oxochromen-7-yl)oxy]pyridin-3-yl}propanamide

登记号

• PubChem SID: 164281794
• PubChem CID: 71691896

理论计算性质

• Acid pKa: 11.3870735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4410276
• LogD (pH = 7.4): 3.4410162
• Log P: 3.441059
• 摩尔折射率: 94.2924 cm^3
• 极化性: 35.54357 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds