3-(4-chlorophenyl)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 204587
• 分子式: C23H22ClNO7
• 平均质量: 459.87628
• 单一同位素质量: 459.10847973
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClNO7/c1-12-15-8-9-18(30-2)21(31-3)20(15)32-23(29)16(12)11-19(26)25-17(22(27)28)10-13-4-6-14(24)7-5-13/h4-9,17H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: BZEYYSIVKQTBRA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260497
• PubChem CID: 3559386

理论计算性质

• Acid pKa: 3.405696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9290137
• LogD (pH = 7.4): -0.3903281
• Log P: 3.011141
• 摩尔折射率: 116.1017 cm^3
• 极化性: 45.0658 Å^3
• 极化表面积: 111.16 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