4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 847251
• 分子式: C12H18F3N3O2
• 平均质量: 293.2854296
• 单一同位素质量: 293.13511149
• SMILES: c1(n(cnc1)CCOC)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: COCCn1cncc1CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H18F3N3O2/c1-19-4-3-18-9-16-6-10(18)7-17-2-5-20-11(8-17)12(13,14)15/h6,9,11H,2-5,7-8H2,1H3
• InChIKey: ZXNHAKLWBNYJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16654651
• LogD (pH = 7.4): 0.65614486
• Log P: 0.6892371
• 摩尔折射率: 67.568 cm^3
• 极化性: 25.25063 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -0.04
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6