ethyl 2-(4-methanesulfonamidopiperidin-1-yl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 633964
• 分子式: C12H19N3O5S
• 平均质量: 317.36136
• 单一同位素质量: 317.10454172
• SMILES: n1c(N2CCC(NS(=O)(=O)C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C12H19N3O5S/c1-3-19-11(16)10-8-20-12(13-10)15-6-4-9(5-7-15)14-21(2,17)18/h8-9,14H,3-7H2,1-2H3
• InChIKey: XGDOFWUHQJIZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-methanesulfonamidopiperidin-1-yl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-(4-methanesulfonamidopiperidin-1-yl)-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-[(methylsulfonyl)amino]-1-piperidinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.523876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02137086
• LogD (pH = 7.4): -0.021399407
• Log P: -0.22137047
• 摩尔折射率: 75.4978 cm^3
• 极化性: 29.553894 Å^3
• 极化表面积: 101.74 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: -0.45
• LOG S: -2.44
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5