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

• ChemBase编号: 209702
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCC(=O)O
• InChI: InChI=1S/C23H19NO6/c1-12-3-5-14(6-4-12)18-11-29-19-9-20-15(7-17(18)19)13(2)16(23(28)30-20)8-21(25)24-10-22(26)27/h3-7,9,11H,8,10H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: RHOQQTBLUWVIFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265612
• PubChem CID: 1787331

理论计算性质

• Acid pKa: 3.2742074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60981387
• LogD (pH = 7.4): -0.61431855
• Log P: 2.8171184
• 摩尔折射率: 108.2761 cm^3
• 极化性: 43.710293 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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