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

• ChemBase编号: 522987
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(n(c(cn1)CN(Cc1occc1)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C18H27N3O3S/c1-20(14-17-9-6-10-24-17)13-16-11-19-18(25(2,22)23)21(16)12-15-7-4-3-5-8-15/h6,9-11,15H,3-5,7-8,12-14H2,1-2H3
• InChIKey: RPHMQMWTVSZHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: 1-[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-(2-furylmethyl)-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): 2.162988
• LogD (pH = 7.4): 2.3602161
• Log P: 2.3634114
• 摩尔折射率: 98.5551 cm^3
• 极化性: 38.74294 Å^3
• 极化表面积: 68.34 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -1.14
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6