{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 397409
• 分子式: C21H33N3O3S2
• 平均质量: 439.63502
• 单一同位素质量: 439.19633393
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1c(ccs1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C21H33N3O3S2/c1-17-9-12-28-20(17)15-23(2)14-19-13-22-21(24(19)10-11-27-3)29(25,26)16-18-7-5-4-6-8-18/h9,12-13,18H,4-8,10-11,14-16H2,1-3H3
• InChIKey: AIUPNYGSVYQBMX-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)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.174963
• LogD (pH = 7.4): 3.8155785
• Log P: 3.8346813
• 摩尔折射率: 119.0558 cm^3
• 极化性: 46.66727 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.23
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9