N-{[3-(benzyloxy)phenyl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 615389
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)NCc2cc(OCc3ccccc3)ccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-2-23-14-18(12-20(23)24)21(25)22-13-17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-11,18H,2,12-15H2,1H3,(H,22,25)
• InChIKey: QCLRCTWUJOYOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(benzyloxy)phenyl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[3-(benzyloxy)phenyl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[3-(benzyloxy)benzyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.367919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0875351
• LogD (pH = 7.4): 2.0875351
• Log P: 2.0875351
• 摩尔折射率: 100.3964 cm^3
• 极化性: 38.85151 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7