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

• ChemBase编号: 662279
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(C(F)(F)F)ccc1)C)c1cocc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cocc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c1-12-16(22-17(25-12)14-6-7-24-11-14)10-23(2)9-13-4-3-5-15(8-13)18(19,20)21/h3-8,11H,9-10H2,1-2H3
• InChIKey: NTBBZTGWPDTURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.269987
• LogD (pH = 7.4): 3.7180579
• Log P: 3.9049046
• 摩尔折射率: 98.1389 cm^3
• 极化性: 32.900574 Å^3
• 极化表面积: 42.41 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: 3.8
• LOG S: -3.73
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5