2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase编号: 204406
• 分子式: C24H25NO7
• 平均质量: 439.4578
• 单一同位素质量: 439.16310215
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C24H25NO7/c1-4-5-19(24(28)29)25-21(26)13-31-20-11-10-17-18(12-22(27)32-23(17)14(20)2)15-6-8-16(30-3)9-7-15/h6-12,19H,4-5,13H2,1-3H3,(H,25,26)(H,28,29)
• InChIKey: AZBXUQJVCALLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC传统名: 2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)pentanoic acid

登记号

• PubChem SID: 164260316
• PubChem CID: 4357287

理论计算性质

• Acid pKa: 3.451298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2847489
• LogD (pH = 7.4): -0.066175304
• Log P: 3.3231924
• 摩尔折射率: 125.5759 cm^3
• 极化性: 44.899776 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9
• 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