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

• ChemBase编号: 199921
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO6/c1-5-16(20(24)25)22-19(23)7-6-13-11(3)15-8-14-10(2)12(4)27-17(14)9-18(15)28-21(13)26/h8-9,16H,5-7H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: DLHJQOOONKHWRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255831
• PubChem CID: 3744594

理论计算性质

• Acid pKa: 3.4408839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85683674
• LogD (pH = 7.4): -0.48691526
• Log P: 2.9053097
• 摩尔折射率: 101.9085 cm^3
• 极化性: 40.075367 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