N-(1-methanesulfonylpiperidin-4-yl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 839153
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CCc2nc(no2)c2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)S(=O)(=O)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H24N4O4S/c1-13-5-3-4-6-15(13)18-20-17(26-21-18)8-7-16(23)19-14-9-11-22(12-10-14)27(2,24)25/h3-6,14H,7-12H2,1-2H3,(H,19,23)
• InChIKey: XRRXFWWWHHXBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(methylsulfonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.039605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0716916
• LogD (pH = 7.4): 1.0716918
• Log P: 1.0716918
• 摩尔折射率: 112.5026 cm^3
• 极化性: 39.89691 Å^3
• 极化表面积: 105.4 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: -0.3
• LOG S: -3.11
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5