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

• ChemBase编号: 206691
• 分子式: C30H24ClNO6
• 平均质量: 529.96766
• 单一同位素质量: 529.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H24ClNO6/c1-16-21-13-23-26(37-17(2)28(23)19-6-4-3-5-7-19)15-25(21)38-30(36)22(16)14-27(33)32-24(29(34)35)12-18-8-10-20(31)11-9-18/h3-11,13,15,24H,12,14H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: NLHKZWUMUNUODH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262601
• PubChem CID: 3799317

理论计算性质

• Acid pKa: 3.4943893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3353243
• LogD (pH = 7.4): 1.9553401
• Log P: 5.3323936
• 摩尔折射率: 142.3023 cm^3
• 极化性: 57.006092 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds