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

• ChemBase编号: 209243
• 分子式: C25H22N2O7
• 平均质量: 462.45138
• 单一同位素质量: 462.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C25H22N2O7/c1-13-3-5-15(6-4-13)19-12-33-20-9-21-16(7-18(19)20)14(2)17(25(32)34-21)8-22(28)26-10-23(29)27-11-24(30)31/h3-7,9,12H,8,10-11H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: UQTNAXGTKXAHTN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265153
• PubChem CID: 1785995

理论计算性质

• Acid pKa: 3.5949337
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18840966
• LogD (pH = 7.4): -1.6329685
• Log P: 1.7118353
• 摩尔折射率: 121.0796 cm^3
• 极化性: 48.612568 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