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

• ChemBase编号: 551834
• 分子式: C18H35N3O3S
• 平均质量: 373.5538
• 单一同位素质量: 373.239913
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(CCC(C)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(CCC(C)C)C
• InChI: InChI=1S/C18H35N3O3S/c1-15(2)7-9-20(5)14-17-13-19-18(21(17)10-11-24-6)25(22,23)12-8-16(3)4/h13,15-16H,7-12,14H2,1-6H3
• InChIKey: XAYFZDYXVOXBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(3-methylbutyl)amine
• IUPAC传统名: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)(3-methylbutyl)amine
• 别名: ({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(3-methylbutyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.621525
• LogD (pH = 7.4): 2.7216647
• Log P: 2.7914581
• 摩尔折射率: 103.6115 cm^3
• 极化性: 41.061886 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -1.69
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9