1-ethyl-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 860067
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C1(C(=O)NCCc2oc(cc2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C14H20N2O3/c1-3-16-9-11(8-13(16)17)14(18)15-7-6-12-5-4-10(2)19-12/h4-5,11H,3,6-9H2,1-2H3,(H,15,18)
• InChIKey: GNQLALGMPLOXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(5-methylfuran-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(5-methyl-2-furyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.271816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15949908
• LogD (pH = 7.4): -0.15949903
• Log P: -0.15949903
• 摩尔折射率: 71.7266 cm^3
• 极化性: 27.255125 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.55
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5