N-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 438939
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(C1CCCCC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C17H29N3O3S/c1-19(14-7-4-3-5-8-14)12-15-11-18-17(24(2,21)22)20(15)13-16-9-6-10-23-16/h11,14,16H,3-10,12-13H2,1-2H3
• InChIKey: LIWPKGPSTDYLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC传统名: N-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-N-methylcyclohexanamine
• 别名: N-methyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}cyclohexanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09032023
• LogD (pH = 7.4): 1.5104997
• Log P: 1.6822679
• 摩尔折射率: 95.0755 cm^3
• 极化性: 37.779068 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -0.51
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5