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

• ChemBase编号: 438480
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(noc1CN(Cc1ccc(S(=O)(=O)C)cc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H18N4O3S/c1-21(11-13-6-8-14(9-7-13)25(2,22)23)12-16-19-17(20-24-16)15-5-3-4-10-18-15/h3-10H,11-12H2,1-2H3
• InChIKey: PRTNLQBHZQUNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8371066
• LogD (pH = 7.4): 1.9809784
• Log P: 1.9831587
• 摩尔折射率: 106.0422 cm^3
• 极化性: 37.458206 Å^3
• 极化表面积: 89.19 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: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.78
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6