3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(6-methoxypyridin-3-yl)propanamide

• ChemBase编号: 225134
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1ccc(nc1)OC)C
• InChI: InChI=1S/C20H20N2O5/c1-12-8-20(24)27-17-10-16(25-2)13(9-15(12)17)4-6-18(23)22-14-5-7-19(26-3)21-11-14/h5,7-11H,4,6H2,1-3H3,(H,22,23)
• InChIKey: AYKQRDQNGNXLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(6-methoxypyridin-3-yl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-(6-methoxypyridin-3-yl)propanamide

登记号

• PubChem SID: 164281044
• PubChem CID: 56723702

理论计算性质

• Acid pKa: 13.101315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6606636
• LogD (pH = 7.4): 2.6608129
• Log P: 2.6608157
• 摩尔折射率: 101.0995 cm^3
• 极化性: 38.01942 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 6
• 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