2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid

• ChemBase编号: 216746
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)CC)C)c(co3)C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C20H21NO6/c1-5-13(19(23)24)21-15(22)7-12-11(4)17-14(27-20(12)25)6-9(2)16-10(3)8-26-18(16)17/h6,8,13H,5,7H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: PWYUJWJDHJNQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid
• IUPAC传统名: 2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164272656
• PubChem CID: 16406962

理论计算性质

• Acid pKa: 4.0426555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3060261
• LogD (pH = 7.4): -0.35949367
• Log P: 2.7746012
• 摩尔折射率: 97.199 cm^3
• 极化性: 38.24297 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