4-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase编号: 206821
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCCC(=O)O
• InChI: InChI=1S/C26H25NO6/c1-14-18-12-20-23(17-8-5-4-6-9-17)16(3)32-25(20)15(2)24(18)33-26(31)19(14)13-21(28)27-11-7-10-22(29)30/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: TZLSQGJULIQFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC传统名: 4-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164262731
• PubChem CID: 1777296

理论计算性质

• Acid pKa: 3.8166764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.856261
• LogD (pH = 7.4): 0.287708
• Log P: 3.5423539
• 摩尔折射率: 122.8802 cm^3
• 极化性: 49.158413 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