2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-2-phenylacetic acid

• ChemBase编号: 199947
• 分子式: C28H21NO6
• 平均质量: 467.46944
• 单一同位素质量: 467.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C28H21NO6/c1-16-19-12-21-22(17-8-4-2-5-9-17)15-34-23(21)14-24(19)35-28(33)20(16)13-25(30)29-26(27(31)32)18-10-6-3-7-11-18/h2-12,14-15,26H,13H2,1H3,(H,29,30)(H,31,32)
• InChIKey: XYMKQHJNIWUQLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255857
• PubChem CID: 3717403

理论计算性质

• Acid pKa: 3.3667567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1207979
• LogD (pH = 7.4): 0.8290434
• Log P: 4.2401266
• 摩尔折射率: 127.5928 cm^3
• 极化性: 51.543972 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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