2-[2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid

• ChemBase编号: 205354
• 分子式: C26H24N2O7
• 平均质量: 476.47796
• 单一同位素质量: 476.15835112
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C26H24N2O7/c1-13-17-9-19-23(16-7-5-4-6-8-16)15(3)34-25(19)14(2)24(17)35-26(33)18(13)10-20(29)27-11-21(30)28-12-22(31)32/h4-9H,10-12H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)
• InChIKey: ZLDJUUAIPRKALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid
• IUPAC传统名: [2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid

登记号

• PubChem SID: 164261264
• PubChem CID: 1772827

理论计算性质

• Acid pKa: 3.594934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.011151664
• LogD (pH = 7.4): -1.4334072
• Log P: 1.9113966
• 摩尔折射率: 126.2293 cm^3
• 极化性: 50.374866 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 7
• 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