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

• ChemBase编号: 211913
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN1C(=O)CCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H28N2O5/c1-14-13-30-22-16(3)23-19(12-18(14)22)15(2)17(24(29)31-23)7-8-20(27)25-9-5-11-26-10-4-6-21(26)28/h12-13H,4-11H2,1-3H3,(H,25,27)
• InChIKey: JIBMAHAOHUBBCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267823
• PubChem CID: 4839396

理论计算性质

• Acid pKa: 15.282111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1824
• LogD (pH = 7.4): 2.1824014
• Log P: 2.1824014
• 摩尔折射率: 116.7485 cm^3
• 极化性: 45.55348 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