(1H-imidazol-2-ylmethyl)(methyl)({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 746751
• 分子式: C17H17F3N4O
• 平均质量: 350.3382896
• 单一同位素质量: 350.13544584
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O/c1-11-14(9-24(2)10-15-21-6-7-22-15)23-16(25-11)12-4-3-5-13(8-12)17(18,19)20/h3-8H,9-10H2,1-2H3,(H,21,22)
• InChIKey: DBGMJPSADASQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: (1H-imidazol-2-ylmethyl)methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 12.618449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9925319
• LogD (pH = 7.4): 2.6890638
• Log P: 2.7193553
• 摩尔折射率: 97.9073 cm^3
• 极化性: 32.845623 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.36
• LOG S: -3.62
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5