N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 214654
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCN1C(=O)CCC1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H26N2O5/c1-13-10-17-21(22-20(13)14(2)12-29-22)15(3)16(23(28)30-17)11-18(26)24-7-5-9-25-8-4-6-19(25)27/h10,12H,4-9,11H2,1-3H3,(H,24,26)
• InChIKey: ABFLQNFYUZSMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164270564
• PubChem CID: 4968014

理论计算性质

• Acid pKa: 14.68941
• 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: 43.715187 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