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

• ChemBase编号: 394141
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CN1CCOC1=O
• InChI: InChI=1S/C15H21N3O5S2/c19-13(11-18-6-7-23-15(18)20)17-5-1-3-12(10-17)9-16-25(21,22)14-4-2-8-24-14/h2,4,8,12,16H,1,3,5-7,9-11H2
• InChIKey: LKHWTOYXJFSYCT-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-sulfonamide
• IUPAC传统名: N-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07121409
• LogD (pH = 7.4): 0.05637056
• Log P: 0.071407534
• 摩尔折射率: 91.1746 cm^3
• 极化性: 36.399555 Å^3
• 极化表面积: 96.02 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5