3,4-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 600844
• 分子式: C17H18N4O5S
• 平均质量: 390.41362
• 单一同位素质量: 390.0997907
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ncoc2)Cc2ncoc2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C17H18N4O5S/c1-11-3-13(4-16(12(11)2)27(18,23)24)17(22)21(5-14-7-25-9-19-14)6-15-8-26-10-20-15/h3-4,7-10H,5-6H2,1-2H3,(H2,18,23,24)
• InChIKey: NIYUKZRRKHFWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.175249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3997744
• LogD (pH = 7.4): 0.39913958
• Log P: 0.39978456
• 摩尔折射率: 96.7697 cm^3
• 极化性: 36.95167 Å^3
• 极化表面积: 132.53 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: 7
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.65
• 极化表面积: 132.53 Å^2
• 可自由旋转的化学键: 6