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

• ChemBase编号: 207656
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H23NO6/c1-4-19(24(28)29)26-22(27)11-17-13(2)16-10-18-21(12-20(16)32-25(17)30)31-14(3)23(18)15-8-6-5-7-9-15/h5-10,12,19H,4,11H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: SCJTWJSBMCKFIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263566
• PubChem CID: 3843236

理论计算性质

• Acid pKa: 3.4060922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5127952
• LogD (pH = 7.4): 0.19317672
• Log P: 3.5945451
• 摩尔折射率: 117.4025 cm^3
• 极化性: 47.393234 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