5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase编号: 745050
• 分子式: C16H17F3N2O
• 平均质量: 310.3141896
• 单一同位素质量: 310.12929783
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O/c1-11-14(10-21-7-2-3-8-21)20-15(22-11)12-5-4-6-13(9-12)16(17,18)19/h4-6,9H,2-3,7-8,10H2,1H3
• InChIKey: ZUJAAYDLNVNSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9022227
• LogD (pH = 7.4): 2.6732702
• Log P: 3.4459834
• 摩尔折射率: 88.5539 cm^3
• 极化性: 29.36572 Å^3
• 极化表面积: 29.27 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: 3.85
• LOG S: -3.74
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3