2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide

• ChemBase编号: 219481
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C21H20N2O5/c1-11-13-7-9-17(24)12(2)19(13)28-21(27)14(11)8-10-18(25)23-16-6-4-3-5-15(16)20(22)26/h3-7,9,24H,8,10H2,1-2H3,(H2,22,26)(H,23,25)
• InChIKey: WERGQHIFEZXFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzamide
• IUPAC传统名: 2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]benzamide

登记号

• PubChem SID: 164275391
• PubChem CID: 6221826

理论计算性质

• Acid pKa: 8.221907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1911802
• LogD (pH = 7.4): 3.1314232
• Log P: 3.1919985
• 摩尔折射率: 105.4329 cm^3
• 极化性: 39.087418 Å^3
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 5
• 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