{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 418160
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(n(c(cn1)CN(C(c1nocc1)C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N4O3S/c1-14(17-9-10-25-20-17)21(2)13-16-11-19-18(26(3,23)24)22(16)12-15-7-5-4-6-8-15/h9-11,14-15H,4-8,12-13H2,1-3H3
• InChIKey: CRMDNVNRCUWXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.311176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2883747
• LogD (pH = 7.4): 2.3175611
• Log P: 2.3179462
• 摩尔折射率: 101.5779 cm^3
• 极化性: 39.719193 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.28
• LOG S: -0.87
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6