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

• ChemBase编号: 208413
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C26H25NO6/c1-4-5-21(25(29)30)27-24(28)11-18-15(3)17-10-19-20(16-8-6-14(2)7-9-16)13-32-22(19)12-23(17)33-26(18)31/h6-10,12-13,21H,4-5,11H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: XEQYOOOSWKQAAC-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}pentanoic acid
• IUPAC传统名: 2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid

登记号

• PubChem SID: 164264323
• PubChem CID: 4834342

理论计算性质

• Acid pKa: 3.4792478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.341355
• LogD (pH = 7.4): 0.9714936
• Log P: 4.352974
• 摩尔折射率: 121.895 cm^3
• 极化性: 49.236362 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