4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine

• ChemBase编号: 598969
• 分子式: C18H23ClFN3O
• 平均质量: 351.8461232
• 单一同位素质量: 351.15136827
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23ClFN3O/c1-2-3-4-17-21-15(18(19)22-17)11-23-9-10-24-16(12-23)13-5-7-14(20)8-6-13/h5-8,16H,2-4,9-12H2,1H3,(H,21,22)
• InChIKey: FFYWDDSHXJMMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.318112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2838693
• LogD (pH = 7.4): 3.6111844
• Log P: 3.6178794
• 摩尔折射率: 93.6825 cm^3
• 极化性: 36.29219 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.83
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6