{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 711113
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1oc(cc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H33N3O4S/c1-17-9-10-20(28-17)15-23(2)14-19-13-22-21(24(19)11-12-27-3)29(25,26)16-18-7-5-4-6-8-18/h9-10,13,18H,4-8,11-12,14-16H2,1-3H3
• InChIKey: YCBFYIOARYLCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4394507
• LogD (pH = 7.4): 2.6644113
• Log P: 2.6681864
• 摩尔折射率: 114.6653 cm^3
• 极化性: 44.89142 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.27
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9