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

• ChemBase编号: 205277
• 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)NC(C(=O)O)CC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6/c1-7-17(21(26)27)24-18(25)9-14-11(2)13-8-15-16(23(4,5)6)10-29-19(15)12(3)20(13)30-22(14)28/h8,10,17H,7,9H2,1-6H3,(H,24,25)(H,26,27)
• InChIKey: MTLAOAVYJNFNGA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261187
• PubChem CID: 3263502

理论计算性质

• Acid pKa: 3.4210234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7387764
• LogD (pH = 7.4): 0.40873048
• Log P: 3.806236
• 摩尔折射率: 110.8237 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: 6
• 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