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

• ChemBase编号: 600731
• 分子式: C21H30ClN3O3S
• 平均质量: 439.9992
• 单一同位素质量: 439.16964052
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1cc(Cl)ccc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C21H30ClN3O3S/c1-24(15-17-7-5-8-18(22)13-17)16-19-14-23-21(25(19)11-6-12-28-2)29(26,27)20-9-3-4-10-20/h5,7-8,13-14,20H,3-4,6,9-12,15-16H2,1-2H3
• InChIKey: UIMXVTDZVPANHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl]({[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(3-chlorophenyl)methyl]({[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl})methylamine
• 别名: (3-chlorobenzyl){[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0927544
• LogD (pH = 7.4): 3.4576344
• Log P: 3.4649906
• 摩尔折射率: 117.3801 cm^3
• 极化性: 46.277645 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: 3.61
• LOG S: -1.78
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9