2-(3,4-dichlorophenyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholine

• ChemBase编号: 719778
• 分子式: C15H17Cl2N3O
• 平均质量: 326.22098
• 单一同位素质量: 325.07486754
• SMILES: c1(c(nc[nH]1)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H17Cl2N3O/c1-10-14(19-9-18-10)7-20-4-5-21-15(8-20)11-2-3-12(16)13(17)6-11/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,18,19)
• InChIKey: HIRKPHYOKGNZSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6767998
• LogD (pH = 7.4): 2.5700839
• Log P: 2.621373
• 摩尔折射率: 84.9914 cm^3
• 极化性: 32.981506 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.55
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3