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

• ChemBase编号: 208424
• 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)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C25H23NO6/c1-4-20(24(28)29)26-23(27)10-17-14(3)16-9-18-19(15-7-5-13(2)6-8-15)12-31-21(18)11-22(16)32-25(17)30/h5-9,11-12,20H,4,10H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: HCMATYWCWYGVSJ-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}butanoic acid
• IUPAC传统名: 2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}butanoic acid

登记号

• PubChem SID: 164264334
• PubChem CID: 4834351

理论计算性质

• Acid pKa: 3.4025233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8232418
• LogD (pH = 7.4): 0.5061281
• Log P: 3.908405
• 摩尔折射率: 117.294 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: 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