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

• ChemBase编号: 219290
• 分子式: C22H17NO6
• 平均质量: 391.37348
• 单一同位素质量: 391.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H17NO6/c1-12-16-5-4-15(24)11-19(16)29-22(27)17(12)6-8-20(25)23-14-3-7-18-13(10-14)2-9-21(26)28-18/h2-5,7,9-11,24H,6,8H2,1H3,(H,23,25)
• InChIKey: OICYJHMCOVGWQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275200
• PubChem CID: 16409201

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9857707
• LogD (pH = 7.4): 2.836682
• Log P: 2.9880507
• 摩尔折射率: 106.8039 cm^3
• 极化性: 39.858253 Å^3
• 极化表面积: 101.93 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