{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 704824
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1ccc(cc1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O3S/c1-18-9-11-19(12-10-18)16-24(2)17-20-15-23-22(25(20)13-6-14-28-3)29(26,27)21-7-4-5-8-21/h9-12,15,21H,4-8,13-14,16-17H2,1-3H3
• InChIKey: HYGYQULFBWHCOC-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)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-(4-methylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7979977
• LogD (pH = 7.4): 3.3594668
• Log P: 3.3743672
• 摩尔折射率: 117.6165 cm^3
• 极化性: 46.15951 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: 3.4
• LOG S: -1.9
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9