4-{2-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]-2-methylpropyl}morpholine

• ChemBase编号: 581712
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: n1(c(C(CN2CCOCC2)(C)C)ncc1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1ccnc1C(CN1CCOCC1)(C)C)C
• InChI: InChI=1S/C18H24FN3O/c1-14-4-5-15(19)12-16(14)22-7-6-20-17(22)18(2,3)13-21-8-10-23-11-9-21/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: NREOYJATZXEGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]-2-methylpropyl}morpholine
• IUPAC传统名: 4-{2-[1-(5-fluoro-2-methylphenyl)imidazol-2-yl]-2-methylpropyl}morpholine
• 别名: 4-{2-[1-(5-fluoro-2-methylphenyl)-1H-imidazol-2-yl]-2-methylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8500999
• LogD (pH = 7.4): 3.3560996
• Log P: 3.5246098
• 摩尔折射率: 99.9831 cm^3
• 极化性: 34.97076 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.24
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4