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

• ChemBase编号: 526768
• 分子式: C18H17F3N2O
• 平均质量: 334.3355896
• 单一同位素质量: 334.12929783
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)CC#C
• InChI: InChI=1S/C18H17F3N2O/c1-4-10-23(11-5-2)12-16-13(3)24-17(22-16)14-6-8-15(9-7-14)18(19,20)21/h1,5-9H,2,10-12H2,3H3
• InChIKey: GBJDCCFZLLAHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: ({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1151288
• LogD (pH = 7.4): 3.9644675
• Log P: 3.9995189
• 摩尔折射率: 97.7558 cm^3
• 极化性: 32.39634 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.32
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7