N-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 680662
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: C1(=O)N(CC(=O)N2CC(CNC(=O)c3sccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccs1)CN1CCOC1=O
• InChI: InChI=1S/C16H21N3O4S/c20-14(11-19-6-7-23-16(19)22)18-5-1-3-12(10-18)9-17-15(21)13-4-2-8-24-13/h2,4,8,12H,1,3,5-7,9-11H2,(H,17,21)
• InChIKey: GYTDVEJUWRPHET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1560335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28246048
• LogD (pH = 7.4): 0.28246045
• Log P: 0.2824605
• 摩尔折射率: 88.7193 cm^3
• 极化性: 33.879257 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: 0.64
• LOG S: -2.31
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5