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

• ChemBase编号: 573001
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NCc1nocc1)c1ccc(C(=O)N[C@@H]2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccon1)N[C@H]1CCCNC1
• InChI: InChI=1S/C16H20N4O4S/c21-16(19-13-2-1-8-17-10-13)12-3-5-15(6-4-12)25(22,23)18-11-14-7-9-24-20-14/h3-7,9,13,17-18H,1-2,8,10-11H2,(H,19,21)/t13-/m0/s1
• InChIKey: WEXPDGFCRXBIBY-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.037204
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0245447
• LogD (pH = 7.4): -1.9334258
• Log P: -0.26795492
• 摩尔折射率: 92.5557 cm^3
• 极化性: 35.94189 Å^3
• 极化表面积: 113.33 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: 3
• Log P: -0.05
• LOG S: -3.12
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 5