[(2-chlorophenyl)methyl]({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 697680
• 分子式: C17H24ClN3O3S
• 平均质量: 385.90876
• 单一同位素质量: 385.12269032
• SMILES: c1(n(c(cn1)CN(Cc1c(Cl)cccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H24ClN3O3S/c1-4-25(22,23)17-19-11-15(21(17)9-10-24-3)13-20(2)12-14-7-5-6-8-16(14)18/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: BBKHUKQMSVREMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1673443
• LogD (pH = 7.4): 2.2537274
• Log P: 2.2549477
• 摩尔折射率: 100.9331 cm^3
• 极化性: 39.65881 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -0.73
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7