(butan-2-yl)[(4-methanesulfonylphenyl)methyl](3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 519585
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: S(=O)(=O)(c1ccc(CN(CC#Cc2ccccc2)C(CC)C)cc1)C
• Canonical SMILES: CCC(N(Cc1ccc(cc1)S(=O)(=O)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H25NO2S/c1-4-18(2)22(16-8-11-19-9-6-5-7-10-19)17-20-12-14-21(15-13-20)25(3,23)24/h5-7,9-10,12-15,18H,4,16-17H2,1-3H3
• InChIKey: YBGLBNSGBQJUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(4-methanesulfonylphenyl)methyl](3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](3-phenylprop-2-yn-1-yl)sec-butylamine
• 别名: N-(sec-butyl)-N-[4-(methylsulfonyl)benzyl]-3-phenylprop-2-yn-1-amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0323899
• LogD (pH = 7.4): 4.1715364
• Log P: 4.2491736
• 摩尔折射率: 102.5402 cm^3
• 极化性: 41.066086 Å^3
• 极化表面积: 37.38 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.71
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 8