N-methyl-N-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}cyclohexanamine

• ChemBase编号: 355096
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C1CCCCC1)C)CCc1ccccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H33N3O2S/c1-18(2)28(26,27)22-23-16-21(17-24(3)20-12-8-5-9-13-20)25(22)15-14-19-10-6-4-7-11-19/h4,6-7,10-11,16,18,20H,5,8-9,12-15,17H2,1-3H3
• InChIKey: CTIJMUOHNANSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}cyclohexanamine
• IUPAC传统名: N-methyl-N-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}cyclohexanamine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.762054
• LogD (pH = 7.4): 4.182612
• Log P: 4.3545747
• 摩尔折射率: 115.1898 cm^3
• 极化性: 45.46916 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -2.79
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7