3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 212107
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCc1ccncc1
• InChI: InChI=1S/C21H22N2O4/c1-13-16-4-6-18(26-3)14(2)20(16)27-21(25)17(13)5-7-19(24)23-12-15-8-10-22-11-9-15/h4,6,8-11H,5,7,12H2,1-3H3,(H,23,24)
• InChIKey: ZBZQKZYLNGOOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164268017
• PubChem CID: 4839799

理论计算性质

• Acid pKa: 14.905699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.216797
• LogD (pH = 7.4): 2.3248634
• Log P: 2.3264844
• 摩尔折射率: 101.7341 cm^3
• 极化性: 39.094143 Å^3
• 极化表面积: 77.52 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