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

• ChemBase编号: 211511
• 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(co1)c1ccc(cc1)C)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H24ClNO6/c1-16-3-7-19(8-4-16)24-15-37-26-14-27-21(12-23(24)26)17(2)22(30(36)38-27)13-28(33)32-25(29(34)35)11-18-5-9-20(31)10-6-18/h3-10,12,14-15,25H,11,13H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: YXJFDTLHOOQWTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267421
• PubChem CID: 4838491

理论计算性质

• Acid pKa: 3.4917874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.646684
• LogD (pH = 7.4): 2.268432
• Log P: 5.6462536
• 摩尔折射率: 142.1938 cm^3
• 极化性: 57.00684 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