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

• ChemBase编号: 201881
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H25NO6/c1-9(2)18(21(25)26)23-17(24)8-16-11(4)15-7-14-10(3)13(6)28-19(14)12(5)20(15)29-22(16)27/h7,9,18H,8H2,1-6H3,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: XZRQZLKAVGFLQP-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257791
• PubChem CID: 1762447

理论计算性质

• Acid pKa: 3.4974754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3450286
• LogD (pH = 7.4): -0.037003938
• Log P: 3.3391354
• 摩尔折射率: 106.8203 cm^3
• 极化性: 41.83752 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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