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

• ChemBase编号: 213384
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H26N2O5/c1-14-13-29-19-12-20-18(11-17(14)19)15(2)16(23(28)30-20)6-7-21(26)24-8-4-10-25-9-3-5-22(25)27/h11-13H,3-10H2,1-2H3,(H,24,26)
• InChIKey: IINSYDKEJXOBGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269294
• PubChem CID: 4967191

理论计算性质

• Acid pKa: 15.205593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6689787
• LogD (pH = 7.4): 1.66898
• Log P: 1.6689801
• 摩尔折射率: 111.7073 cm^3
• 极化性: 43.789326 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