N-cyclobutyl-4-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)sulfamoyl}benzamide

• ChemBase编号: 669035
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N(Cc1onc(c1)CC)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CCc1noc(c1)CN(S(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C18H23N3O4S/c1-3-14-11-16(25-20-14)12-21(2)26(23,24)17-9-7-13(8-10-17)18(22)19-15-5-4-6-15/h7-11,15H,3-6,12H2,1-2H3,(H,19,22)
• InChIKey: DYAGAMTTWAFNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-4-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)sulfamoyl}benzamide
• 别名: N-cyclobutyl-4-{[[(3-ethyl-5-isoxazolyl)methyl](methyl)amino]sulfonyl}benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.8520006
• LogD (pH = 7.4): 1.8520038
• Log P: 1.8520039
• 摩尔折射率: 98.9471 cm^3
• 极化性: 37.995434 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
• Acid pKa: 14.087835
• 质子受体: 4
• 质子供体: 1