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

• ChemBase编号: 201715
• 分子式: C23H22ClNO6
• 平均质量: 443.87688
• 单一同位素质量: 443.11356511
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClNO6/c1-13-17-8-7-16(30-2)12-20(17)31-23(29)18(13)9-10-21(26)25-19(22(27)28)11-14-3-5-15(24)6-4-14/h3-8,12,19H,9-11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: AKWANRCWHIDOQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257625
• PubChem CID: 3779169

理论计算性质

• Acid pKa: 3.5560143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6756016
• LogD (pH = 7.4): 0.25548807
• Log P: 3.6133811
• 摩尔折射率: 114.2395 cm^3
• 极化性: 44.347656 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