2-[(2-chlorophenyl)methyl]-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine

• ChemBase编号: 494878
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(n(c(nc1)C)C)CN1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: Clc1ccccc1CC1OCCN(C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H22ClN3O/c1-13-19-10-15(20(13)2)11-21-7-8-22-16(12-21)9-14-5-3-4-6-17(14)18/h3-6,10,16H,7-9,11-12H2,1-2H3
• InChIKey: BTEKRQRQUCAYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-[(2,3-dimethylimidazol-4-yl)methyl]morpholine
• 别名: 2-(2-chlorobenzyl)-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3176843
• LogD (pH = 7.4): 2.3758032
• Log P: 2.5213602
• 摩尔折射率: 89.6875 cm^3
• 极化性: 34.582783 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4