2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid

• ChemBase编号: 216343
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NC(C(=O)O)CCC)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-4-8-19(25(29)30)27-21(28)12-17-15(3)23-20(33-26(17)31)11-14(2)22-18(13-32-24(22)23)16-9-6-5-7-10-16/h5-7,9-11,13,19H,4,8,12H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: PMHJRDOEFQMISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid
• IUPAC传统名: 2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164272253
• PubChem CID: 16406721

理论计算性质

• Acid pKa: 4.114839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9533844
• LogD (pH = 7.4): 1.2634215
• Log P: 4.352974
• 摩尔折射率: 121.895 cm^3
• 极化性: 49.239418 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