3-(4-chlorophenyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase编号: 200754
• 分子式: C25H22ClNO6
• 平均质量: 467.89828
• 单一同位素质量: 467.11356511
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H22ClNO6/c1-13-12-32-21-11-22-19(10-18(13)21)14(2)17(25(31)33-22)7-8-23(28)27-20(24(29)30)9-15-3-5-16(26)6-4-15/h3-6,10-12,20H,7-9H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: SVZCNTJZQJIFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

登记号

• PubChem SID: 164256664
• PubChem CID: 3380090

理论计算性质

• Acid pKa: 3.5096874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.461219
• LogD (pH = 7.4): 1.0711223
• Log P: 4.4435973
• 摩尔折射率: 121.6586 cm^3
• 极化性: 47.930584 Å^3
• 极化表面积: 105.84 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