benzyl({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 341998
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O2S/c1-22(14-17-9-5-3-6-10-17)16-19-13-21-20(26(2,24)25)23(19)15-18-11-7-4-8-12-18/h3,5-6,9-10,13,18H,4,7-8,11-12,14-16H2,1-2H3
• InChIKey: QQXWDXYPQQLWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: benzyl({[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7675765
• LogD (pH = 7.4): 3.2900558
• Log P: 3.3031647
• 摩尔折射率: 106.1642 cm^3
• 极化性: 41.859753 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -1.82
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6