2-(5-methyl-1,2-oxazol-3-yl)-N-(2-methyl-5-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 601007
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2C(c3noc(c3)C)CCCC2)c(cc1)C)N
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C17H22N4O4S/c1-11-6-7-13(26(18,23)24)10-14(11)19-17(22)21-8-4-3-5-16(21)15-9-12(2)25-20-15/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,19,22)(H2,18,23,24)
• InChIKey: WKQBOJGIGUJELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(2-methyl-5-sulfamoylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(2-methyl-5-sulfamoylphenyl)piperidine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-methylphenyl]-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.315141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8765821
• LogD (pH = 7.4): 1.8761215
• Log P: 1.8765891
• 摩尔折射率: 99.1596 cm^3
• 极化性: 37.447308 Å^3
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.38
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 3