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

• ChemBase编号: 201998
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H23NO6/c1-6-16(20(24)25)22-17(23)8-15-10(3)14-7-13-9(2)12(5)27-18(13)11(4)19(14)28-21(15)26/h7,16H,6,8H2,1-5H3,(H,22,23)(H,24,25)
• InChIKey: ICFJHZSMJISNHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257908
• PubChem CID: 3825842

理论计算性质

• Acid pKa: 3.425391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9108841
• LogD (pH = 7.4): -0.42219493
• Log P: 2.9741626
• 摩尔折射率: 102.3487 cm^3
• 极化性: 40.00141 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