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

• ChemBase编号: 198815
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H19NO6/c1-10-9-25-15-8-16-13(6-12(10)15)11(2)14(19(24)26-16)7-17(21)20-5-3-4-18(22)23/h6,8-9H,3-5,7H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: BFMZOWKCANXADJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254725
• PubChem CID: 1802816

理论计算性质

• Acid pKa: 3.81517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.008019869
• LogD (pH = 7.4): -1.559784
• Log P: 1.6955671
• 摩尔折射率: 92.5943 cm^3
• 极化性: 36.481266 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