3-{methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 615991
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(N(Cc1nc(no1)CCC)C)c1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CCCc1noc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-5-7-15-19-16(25-20-15)11-21(4)26(23,24)14-9-6-8-13(10-14)17(22)18-12(2)3/h6,8-10,12H,5,7,11H2,1-4H3,(H,18,22)
• InChIKey: IVPSLTWTZFLLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-3-{methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}benzamide
• 别名: N-isopropyl-3-({methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.120412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.182162
• LogD (pH = 7.4): 2.1821623
• Log P: 2.1821623
• 摩尔折射率: 99.5598 cm^3
• 极化性: 37.875275 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.99
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7