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

• ChemBase编号: 212116
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H24N2O5/c1-13-12-28-18-11-19-16(9-15(13)18)14(2)17(22(27)29-19)10-20(25)23-6-4-8-24-7-3-5-21(24)26/h9,11-12H,3-8,10H2,1-2H3,(H,23,25)
• InChIKey: MDWIGGAVQHTZTG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268026
• PubChem CID: 4839811

理论计算性质

• Acid pKa: 14.740361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.224411
• LogD (pH = 7.4): 1.2244114
• Log P: 1.2244114
• 摩尔折射率: 107.1063 cm^3
• 极化性: 41.95089 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