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

• ChemBase编号: 201490
• 分子式: C22H20ClNO6
• 平均质量: 429.8503
• 单一同位素质量: 429.09791505
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-12-16-8-7-15(29-2)10-19(16)30-22(28)17(12)11-20(25)24-18(21(26)27)9-13-3-5-14(23)6-4-13/h3-8,10,18H,9,11H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: VCJFMUNZNSNCDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257400
• PubChem CID: 3273814

理论计算性质

• Acid pKa: 3.465533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1440263
• LogD (pH = 7.4): -0.21658301
• Log P: 3.1688123
• 摩尔折射率: 109.6385 cm^3
• 极化性: 42.516045 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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