N-(3-methylphenyl)-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 583541
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)Nc2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1cccc(c1)S(=O)(=O)NCc1ccon1
• InChI: InChI=1S/C18H17N3O4S/c1-13-4-2-6-15(10-13)20-18(22)14-5-3-7-17(11-14)26(23,24)19-12-16-8-9-25-21-16/h2-11,19H,12H2,1H3,(H,20,22)
• InChIKey: YUXPVNCENJXVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8438835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5787318
• LogD (pH = 7.4): 2.5773673
• Log P: 2.5787492
• 摩尔折射率: 99.2197 cm^3
• 极化性: 37.42951 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.5
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5