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

• ChemBase编号: 211182
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN1C(=O)CCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H26N2O5/c1-13-12-29-21-15(3)22-17(10-16(13)21)14(2)18(23(28)30-22)11-19(26)24-7-5-9-25-8-4-6-20(25)27/h10,12H,4-9,11H2,1-3H3,(H,24,26)
• InChIKey: JHGJFDXSUQOABK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267092
• PubChem CID: 4837750

理论计算性质

• Acid pKa: 14.762414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7378323
• LogD (pH = 7.4): 1.7378328
• Log P: 1.7378328
• 摩尔折射率: 112.1475 cm^3
• 极化性: 43.714615 Å^3
• 极化表面积: 88.85 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