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

• ChemBase编号: 200537
• 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)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-10-12(3)26-16-9-17-14(7-13(10)16)11(2)15(20(25)27-17)8-18(22)21-6-4-5-19(23)24/h7,9H,4-6,8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: DGQVRWOKOAQWEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256447
• PubChem CID: 1758125

理论计算性质

• Acid pKa: 3.8151495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.207561
• LogD (pH = 7.4): -1.3602326
• Log P: 1.8951284
• 摩尔折射率: 97.744 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: 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