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

• ChemBase编号: 721749
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(c2sc(C(=O)NC3CCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CCC1)CN1CCOC1=O
• InChI: InChI=1S/C18H23N3O4S/c22-16(11-20-9-10-25-18(20)24)21-8-2-5-13(21)14-6-7-15(26-14)17(23)19-12-3-1-4-12/h6-7,12-13H,1-5,8-11H2,(H,19,23)
• InChIKey: XJSSYRZDFFJVAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2030308
• LogD (pH = 7.4): 1.2030307
• Log P: 1.2030308
• 摩尔折射率: 95.8992 cm^3
• 极化性: 36.819466 Å^3
• 极化表面积: 78.95 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: 0.96
• LOG S: -2.77
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5