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

• ChemBase编号: 846774
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1([nH]c(nc1C)CC)CN1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOC(C1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H24ClN3O/c1-3-18-20-13(2)17(21-18)12-22-8-9-23-15(11-22)10-14-6-4-5-7-16(14)19/h4-7,15H,3,8-12H2,1-2H3,(H,20,21)
• InChIKey: INKXVMDJBUMKBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6663451
• LogD (pH = 7.4): 3.0024543
• Log P: 3.12959
• 摩尔折射率: 94.0092 cm^3
• 极化性: 36.427746 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.21
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4