[(4-methanesulfonylphenyl)methyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine

• ChemBase编号: 862885
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: S(=O)(=O)(c1ccc(CN(CCc2nc(on2)C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)CCc1noc(n1)C
• InChI: InChI=1S/C14H19N3O3S/c1-11-15-14(16-20-11)8-9-17(2)10-12-4-6-13(7-5-12)21(3,18)19/h4-7H,8-10H2,1-3H3
• InChIKey: SGBJWILTMCTXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• 别名: N-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[4-(methylsulfonyl)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.032533135
• LogD (pH = 7.4): 1.1114619
• Log P: 1.1772535
• 摩尔折射率: 82.4838 cm^3
• 极化性: 31.616623 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -0.64
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6