4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 526711
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2nc(on2)CC(C)C)CC)cc1)NC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H26N4O3S/c1-5-21(12-16-19-17(24-20-16)10-13(2)3)11-14-6-8-15(9-7-14)25(22,23)18-4/h6-9,13,18H,5,10-12H2,1-4H3
• InChIKey: UUYFMUOGPWEKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4271343
• LogD (pH = 7.4): 2.7557392
• Log P: 2.762733
• 摩尔折射率: 99.3605 cm^3
• 极化性: 38.344418 Å^3
• 极化表面积: 88.33 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: 2.13
• LOG S: -2.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8