3-[methyl(piperidin-4-yl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 366243
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(C1CCNCC1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCNCC1)C)NCc1ccon1
• InChI: InChI=1S/C17H22N4O4S/c1-21(15-5-8-18-9-6-15)26(23,24)16-4-2-3-13(11-16)17(22)19-12-14-7-10-25-20-14/h2-4,7,10-11,15,18H,5-6,8-9,12H2,1H3,(H,19,22)
• InChIKey: UGWRWIWNZNDEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(piperidin-4-yl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-[methyl(piperidin-4-yl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: N-(isoxazol-3-ylmethyl)-3-{[methyl(piperidin-4-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.721025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.304837
• LogD (pH = 7.4): -2.6178832
• Log P: -0.08480632
• 摩尔折射率: 97.6732 cm^3
• 极化性: 37.770798 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5