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

• ChemBase编号: 594161
• 分子式: C20H31N3O3S2
• 平均质量: 425.60844
• 单一同位素质量: 425.18068387
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1c(ccs1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C20H31N3O3S2/c1-16-9-12-27-19(16)15-22(2)14-17-13-21-20(23(17)10-6-11-26-3)28(24,25)18-7-4-5-8-18/h9,12-13,18H,4-8,10-11,14-15H2,1-3H3
• InChIKey: WLPOPIKMDKQEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-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): 2.6261466
• LogD (pH = 7.4): 3.2680695
• Log P: 3.2872486
• 摩尔折射率: 114.5064 cm^3
• 极化性: 44.830936 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: 3.0
• LOG S: -1.29
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9