3-{methyl[2-(1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N-(2-methylbutyl)benzamide

• ChemBase编号: 469348
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(CC)C)ccc1)N(CCc1ncon1)C
• Canonical SMILES: CCC(CNC(=O)c1cccc(c1)S(=O)(=O)N(CCc1nocn1)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-13(2)11-18-17(22)14-6-5-7-15(10-14)26(23,24)21(3)9-8-16-19-12-25-20-16/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H,18,22)
• InChIKey: ZWENHKFVVSDYAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9497213
• LogD (pH = 7.4): 1.9497215
• Log P: 1.9497216
• 摩尔折射率: 99.7684 cm^3
• 极化性: 37.95188 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8