3-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 566926
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(=O)N(CC(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CN1CCOC1=O
• InChI: InChI=1S/C17H21N3O4/c18-16(22)14-3-1-2-12(9-14)8-13-4-5-19(10-13)15(21)11-20-6-7-24-17(20)23/h1-3,9,13H,4-8,10-11H2,(H2,18,22)
• InChIKey: PIVHOMREYZPUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18300542
• LogD (pH = 7.4): 0.18300606
• Log P: 0.18300605
• 摩尔折射率: 87.4011 cm^3
• 极化性: 33.29198 Å^3
• 极化表面积: 92.94 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.98
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5