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

• ChemBase编号: 210773
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCCCC(=O)O
• InChI: InChI=1S/C25H23NO6/c1-14-5-7-16(8-6-14)20-13-31-21-12-22-17(10-19(20)21)15(2)18(25(30)32-22)11-23(27)26-9-3-4-24(28)29/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: BTBXQUWRIQKCLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266683
• PubChem CID: 1794072

理论计算性质

• Acid pKa: 3.8144512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6545513
• LogD (pH = 7.4): 0.08710515
• Log P: 3.3427925
• 摩尔折射率: 117.7305 cm^3
• 极化性: 47.393986 Å^3
• 极化表面积: 105.84 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