4-(dimethylsulfamoyl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 358414
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(c3ocnc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C16H21N5O4S/c1-19(2)26(23,24)21-8-6-20(7-9-21)16(22)18-14-5-3-4-13(10-14)15-11-17-12-25-15/h3-5,10-12H,6-9H2,1-2H3,(H,18,22)
• InChIKey: AXGUOGBFCZHTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(dimethylsulfamoyl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(dimethylamino)sulfonyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6057761
• LogD (pH = 7.4): -0.6057697
• Log P: -0.6057689
• 摩尔折射率: 97.6046 cm^3
• 极化性: 38.634758 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.17
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 2