2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase编号: 586295
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3noc(c3)C)cccc2)CC1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O5S/c1-13-11-14(20-26-13)12-19-18(22)16-5-3-4-6-17(16)25-15-7-9-21(10-8-15)27(2,23)24/h3-6,11,15H,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: ONRXRKDVZVDMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.859118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.008680572
• LogD (pH = 7.4): 0.008681767
• Log P: 0.008681918
• 摩尔折射率: 100.5017 cm^3
• 极化性: 38.754715 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: 0.97
• LOG S: -2.9
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5