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

• ChemBase编号: 354168
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1oc(cc1)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C15H20N2O3/c1-10-2-5-13(20-10)6-7-16-15(19)11-8-14(18)17(9-11)12-3-4-12/h2,5,11-12H,3-4,6-9H2,1H3,(H,16,19)
• InChIKey: OHGDKAMEJSKYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.23046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.050742507
• LogD (pH = 7.4): -0.050742455
• Log P: -0.050742447
• 摩尔折射率: 74.1892 cm^3
• 极化性: 28.371151 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: 0.34
• LOG S: -2.82
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5