N-(2-methylbutan-2-yl)-5-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 592038
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(c2sc(C(=O)NC(CC)(C)C)cc2)CCC1
• Canonical SMILES: CCC(NC(=O)c1ccc(s1)C1CCCN1C(=O)CN1CCOC1=O)(C)C
• InChI: InChI=1S/C19H27N3O4S/c1-4-19(2,3)20-17(24)15-8-7-14(27-15)13-6-5-9-22(13)16(23)12-21-10-11-26-18(21)25/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,24)
• InChIKey: VQBKOCHLHVPZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylbutan-2-yl)-5-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methylbutan-2-yl)-5-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(1,1-dimethylpropyl)-5-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8693796
• LogD (pH = 7.4): 1.8693796
• Log P: 1.8693796
• 摩尔折射率: 102.4166 cm^3
• 极化性: 39.35808 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6