N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 502498
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(=O)N(CC(=O)N(CC2CN(c3ccccc3)CC2)C)CCO1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CN1CCOC1=O
• InChI: InChI=1S/C17H23N3O3/c1-18(16(21)13-20-9-10-23-17(20)22)11-14-7-8-19(12-14)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: YODJPRPWLZIEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.419144
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8072201
• LogD (pH = 7.4): 0.9564606
• Log P: 0.95873797
• 摩尔折射率: 87.6819 cm^3
• 极化性: 33.39854 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5