N,N-dimethyl-3-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}sulfamoyl)benzamide

• ChemBase编号: 612168
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(NCc1cc(no1)CC(C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CC(Cc1noc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H23N3O4S/c1-12(2)8-14-10-15(24-19-14)11-18-25(22,23)16-7-5-6-13(9-16)17(21)20(3)4/h5-7,9-10,12,18H,8,11H2,1-4H3
• InChIKey: DRPNDHNSHJLXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}sulfamoyl)benzamide
• 别名: 3-({[(3-isobutylisoxazol-5-yl)methyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.86103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6734388
• LogD (pH = 7.4): 1.67213
• Log P: 1.6734585
• 摩尔折射率: 96.2845 cm^3
• 极化性: 36.878735 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.8
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6