N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 211014
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN1C(=O)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H30N2O5/c1-14-17(4)31-23-16(3)24-20(13-19(14)23)15(2)18(25(30)32-24)8-9-21(28)26-10-6-12-27-11-5-7-22(27)29/h13H,5-12H2,1-4H3,(H,26,28)
• InChIKey: QUMQGUKQKPMFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164266924
• PubChem CID: 4837356

理论计算性质

• Acid pKa: 15.291074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3819613
• LogD (pH = 7.4): 2.3819628
• Log P: 2.3819628
• 摩尔折射率: 121.8982 cm^3
• 极化性: 47.315178 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 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