{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 489849
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC1OCCOC1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC1COCCO1)C
• InChI: InChI=1S/C20H35N3O4S/c1-3-4-10-23-17(14-22(2)15-18-16-26-11-12-27-18)13-21-20(23)28(24,25)19-8-6-5-7-9-19/h13,18-19H,3-12,14-16H2,1-2H3
• InChIKey: RHJAIOOJXQSWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3462636
• LogD (pH = 7.4): 2.6797996
• Log P: 2.6862473
• 摩尔折射率: 110.3166 cm^3
• 极化性: 44.002316 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -0.2
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7