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

• ChemBase编号: 199970
• 分子式: C24H20N2O7
• 平均质量: 448.4248
• 单一同位素质量: 448.12705099
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H20N2O7/c1-13-15-7-17-18(14-5-3-2-4-6-14)12-32-19(17)9-20(15)33-24(31)16(13)8-21(27)25-10-22(28)26-11-23(29)30/h2-7,9,12H,8,10-11H2,1H3,(H,25,27)(H,26,28)(H,29,30)
• InChIKey: IGVDLVQXTAYIKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255880
• PubChem CID: 1804556

理论计算性质

• Acid pKa: 3.5949337
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.70183104
• LogD (pH = 7.4): -2.14639
• Log P: 1.1984138
• 摩尔折射率: 116.0384 cm^3
• 极化性: 46.851532 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