N-{3-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]propyl}-4-methylbenzene-1-sulfonamide

• ChemBase编号: 372257
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1oc(nn1)C1CCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H22N4O3S/c1-12-6-8-14(9-7-12)24(21,22)18-11-3-10-17-16-20-19-15(23-16)13-4-2-5-13/h6-9,13,18H,2-5,10-11H2,1H3,(H,17,20)
• InChIKey: SGAONHNIXNOLCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6639452
• LogD (pH = 7.4): 1.6635619
• Log P: 1.6639521
• 摩尔折射率: 94.1418 cm^3
• 极化性: 35.35004 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7