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

• ChemBase编号: 389128
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2nc(on2)CCC)CC)cc1)C
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C16H23N3O3S/c1-4-6-16-17-15(18-22-16)12-19(5-2)11-13-7-9-14(10-8-13)23(3,20)21/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: QAPNJDPSEYWKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(4-methanesulfonylphenyl)methyl][(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl[(4-methanesulfonylphenyl)methyl][(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[4-(methylsulfonyl)benzyl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]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): 2.3859355
• LogD (pH = 7.4): 2.405215
• Log P: 2.4054663
• 摩尔折射率: 91.7609 cm^3
• 极化性: 35.361126 Å^3
• 极化表面积: 76.3 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: 0
• Log P: 1.31
• LOG S: -1.77
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8