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

• ChemBase编号: 210683
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-13-3-5-15(6-4-13)19-12-30-20-11-21-16(9-18(19)20)14(2)17(24(29)31-21)10-22(26)25-8-7-23(27)28/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: DVBINUXPEYEXOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266593
• PubChem CID: 2161938

理论计算性质

• Acid pKa: 3.7090347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2640517
• LogD (pH = 7.4): -0.24768026
• Log P: 3.0541313
• 摩尔折射率: 112.9755 cm^3
• 极化性: 45.551952 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