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

• ChemBase编号: 200638
• 分子式: C22H20ClNO6
• 平均质量: 429.8503
• 单一同位素质量: 429.09791505
• SMILES: c12c(c(cc(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-12-18(29-2)8-7-16-14(11-20(26)30-21(12)16)10-19(25)24-17(22(27)28)9-13-3-5-15(23)6-4-13/h3-8,11,17H,9-10H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: VCBDJPDTKSOARE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256548
• PubChem CID: 3833074

理论计算性质

• Acid pKa: 3.4126763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2112343
• LogD (pH = 7.4): -0.112993665
• Log P: 3.2866833
• 摩尔折射率: 110.3226 cm^3
• 极化性: 42.443935 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