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

• ChemBase编号: 201357
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H21NO6/c1-5-15(19(23)24)21-18(22)7-14-10(3)13-6-12-9(2)11(4)26-16(12)8-17(13)27-20(14)25/h6,8,15H,5,7H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: SONBMQRJGQMLFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257267
• PubChem CID: 3836885

理论计算性质

• Acid pKa: 3.410716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38341415
• LogD (pH = 7.4): -0.9394418
• Log P: 2.460741
• 摩尔折射率: 97.3075 cm^3
• 极化性: 38.239822 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