3-(4-chlorophenyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase编号: 200018
• 分子式: C24H24ClNO6
• 平均质量: 457.90346
• 单一同位素质量: 457.12921517
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClNO6/c1-13-17-8-10-20(31-3)14(2)22(17)32-24(30)18(13)9-11-21(27)26-19(23(28)29)12-15-4-6-16(25)7-5-15/h4-8,10,19H,9,11-12H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: NCYIZHWVHQVPLE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255928
• PubChem CID: 3781745

理论计算性质

• Acid pKa: 3.5775716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2097998
• LogD (pH = 7.4): 0.7760624
• Log P: 4.1268024
• 摩尔折射率: 119.2807 cm^3
• 极化性: 46.10777 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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