2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 377037
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)CN1CC(CC1=O)Cc1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H26N2O3/c1-3-22(14-19-10-9-16(2)26-19)21(25)15-23-13-18(12-20(23)24)11-17-7-5-4-6-8-17/h4-10,18H,3,11-15H2,1-2H3
• InChIKey: OTSUOSXLXSBHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-ethyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.413637
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.046894
• LogD (pH = 7.4): 2.046894
• Log P: 2.046894
• 摩尔折射率: 100.9242 cm^3
• 极化性: 38.653725 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7