2-(benzyloxy)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide

• ChemBase编号: 594723
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)CC(C1)NC(=O)COCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)c1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C19H20N2O3/c22-18(14-24-13-15-7-3-1-4-8-15)20-16-11-19(23)21(12-16)17-9-5-2-6-10-17/h1-10,16H,11-14H2,(H,20,22)
• InChIKey: JDMPNNFCYMOUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(benzyloxy)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide
• 别名: 2-(benzyloxy)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.821863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6453454
• LogD (pH = 7.4): 1.6453453
• Log P: 1.6453454
• 摩尔折射率: 90.307 cm^3
• 极化性: 35.17686 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6