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

• ChemBase编号: 207625
• 分子式: C31H26ClNO6
• 平均质量: 543.99424
• 单一同位素质量: 543.14486524
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C31H26ClNO6/c1-17-22(12-13-28(34)33-25(30(35)36)14-19-8-10-21(32)11-9-19)31(37)39-26-16-27-24(15-23(17)26)29(18(2)38-27)20-6-4-3-5-7-20/h3-11,15-16,25H,12-14H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: FESFMXBYDXWQRN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263535
• PubChem CID: 3803584

理论计算性质

• LogD (pH = 7.4): 2.403692
• Log P: 5.7769623
• 摩尔折射率: 146.9033 cm^3
• 极化性: 58.84792 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 3.5070598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.792057

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds