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

• ChemBase编号: 623808
• 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(C(c1sccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C21H33N3O3S2/c1-17(20-10-7-13-28-20)23(2)15-19-14-22-21(24(19)11-12-27-3)29(25,26)16-18-8-5-4-6-9-18/h7,10,13-14,17-18H,4-6,8-9,11-12,15-16H2,1-3H3
• InChIKey: JTEMWURFKCTOEH-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)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0834382
• LogD (pH = 7.4): 3.719024
• Log P: 3.7378347
• 摩尔折射率: 118.4334 cm^3
• 极化性: 46.749386 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: 3.74
• LOG S: -2.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9