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

• ChemBase编号: 203985
• 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)NCCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C23H27NO6/c1-12-14-9-16-17(23(3,4)5)11-29-20(16)13(2)21(14)30-22(28)15(12)10-18(25)24-8-6-7-19(26)27/h9,11H,6-8,10H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: DCSUCCHMWJMUTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259895
• PubChem CID: 1767434

理论计算性质

• Acid pKa: 3.8173275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5551596
• LogD (pH = 7.4): -0.013716963
• Log P: 3.2406235
• 摩尔折射率: 111.2602 cm^3
• 极化性: 43.749928 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