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

• ChemBase编号: 680272
• 分子式: C16H25N3O4S2
• 平均质量: 387.5174
• 单一同位素质量: 387.1286483
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCN2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCN1CCCO1
• InChI: InChI=1S/C16H25N3O4S2/c20-15(6-9-19-8-3-10-23-19)18-7-1-4-14(13-18)12-17-25(21,22)16-5-2-11-24-16/h2,5,11,14,17H,1,3-4,6-10,12-13H2
• InChIKey: ARMIWQJHIQEOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13490027
• LogD (pH = 7.4): 0.12022052
• Log P: 0.13525957
• 摩尔折射率: 95.7968 cm^3
• 极化性: 38.45266 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6