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

• ChemBase编号: 212815
• 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)CC(=O)NCCCN1C(=O)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H28N2O5/c1-13-16(4)30-22-15(3)23-18(11-17(13)22)14(2)19(24(29)31-23)12-20(27)25-8-6-10-26-9-5-7-21(26)28/h11H,5-10,12H2,1-4H3,(H,25,27)
• InChIKey: XSJUABNACMFCNX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268725
• PubChem CID: 4965969

理论计算性质

• Acid pKa: 14.746224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9373937
• LogD (pH = 7.4): 1.9373941
• Log P: 1.9373941
• 摩尔折射率: 117.2972 cm^3
• 极化性: 45.47594 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