2-methyl-N-{6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}propanamide

• ChemBase编号: 226187
• 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)Oc1ncc(NC(=O)C(C)C)cc1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(nc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H18N2O4/c1-11(2)19(23)21-13-4-7-17(20-10-13)24-14-5-6-15-12(3)8-18(22)25-16(15)9-14/h4-11H,1-3H3,(H,21,23)
• InChIKey: WFBJGXBWUSXLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]pyridin-3-yl}propanamide
• IUPAC传统名: 2-methyl-N-{6-[(4-methyl-2-oxochromen-7-yl)oxy]pyridin-3-yl}propanamide

登记号

• PubChem SID: 164282097
• PubChem CID: 71692154

理论计算性质

• Acid pKa: 12.913188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4410436
• LogD (pH = 7.4): 3.4410574
• Log P: 3.441059
• 摩尔折射率: 94.2924 cm^3
• 极化性: 35.54209 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