2-(2-ethyl-1H-imidazol-1-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 695116
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-17-20-6-7-21(17)13-18(23)22-8-9-24-16(12-22)11-14-4-3-5-15(19)10-14/h3-7,10,16H,2,8-9,11-13H2,1H3
• InChIKey: CVPDMTRYZSYUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethanone
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0351019
• LogD (pH = 7.4): 1.8422892
• Log P: 2.017548
• 摩尔折射率: 89.006 cm^3
• 极化性: 34.08757 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.18
• LOG S: -3.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5