N-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 488266
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3S/c1-23(19-11-7-4-8-12-19)17-20-15-22-21(28(25,26)14-13-27-2)24(20)16-18-9-5-3-6-10-18/h3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1-2H3
• InChIKey: ZVCBSVUBBVHZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC传统名: N-{[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}-N-methylcyclohexanamine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)cyclohexyl(methyl)amine

理论计算性质

JChem

• Acid pKa: 18.095694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5075802
• LogD (pH = 7.4): 2.923678
• Log P: 3.0933657
• 摩尔折射率: 111.9803 cm^3
• 极化性: 44.39811 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -1.96
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8