6-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid

• ChemBase编号: 200939
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C23H27NO6/c1-12-15(4)29-21-14(3)22-17(10-16(12)21)13(2)18(23(28)30-22)11-19(25)24-9-7-5-6-8-20(26)27/h10H,5-9,11H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: INQHRVXOXNUHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
• IUPAC传统名: 6-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)hexanoic acid

登记号

• PubChem SID: 164256849
• PubChem CID: 1806008

理论计算性质

• Acid pKa: 4.5326757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2870839
• LogD (pH = 7.4): 0.5153132
• Log P: 3.297687
• 摩尔折射率: 111.9872 cm^3
• 极化性: 43.674427 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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