benzyl({[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 755154
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H31N3O3S/c1-20(2,3)16-27(24,25)19-21-13-18(23(19)11-12-26-5)15-22(4)14-17-9-7-6-8-10-17/h6-10,13H,11-12,14-16H2,1-5H3
• InChIKey: CLNKISOXVPUAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3841777
• LogD (pH = 7.4): 2.9034312
• Log P: 2.9163992
• 摩尔折射率: 109.522 cm^3
• 极化性: 43.28214 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.32
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9