(butan-2-yl)[(4-methanesulfonylphenyl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 465167
• 分子式: C17H23NO2S2
• 平均质量: 337.50002
• 单一同位素质量: 337.11702098
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cscc2)C(CC)C)cc1)C
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H23NO2S2/c1-4-14(2)18(12-16-9-10-21-13-16)11-15-5-7-17(8-6-15)22(3,19)20/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: RGZQCMXVNVBARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(4-methanesulfonylphenyl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-[4-(methylsulfonyl)benzyl]-N-(3-thienylmethyl)butan-2-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): 1.7781745
• LogD (pH = 7.4): 3.3113298
• Log P: 3.5557716
• 摩尔折射率: 94.0141 cm^3
• 极化性: 37.11509 Å^3
• 极化表面积: 37.38 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.31
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7