benzyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 355185
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H31N3O3S/c1-17(2)10-13-27(24,25)20-21-14-19(23(20)11-12-26-4)16-22(3)15-18-8-6-5-7-9-18/h5-9,14,17H,10-13,15-16H2,1-4H3
• InChIKey: SRZDTSRFNLIHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-{1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-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): 2.3726242
• LogD (pH = 7.4): 2.8920383
• Log P: 2.9050133
• 摩尔折射率: 109.8019 cm^3
• 极化性: 43.28215 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.56
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9