{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase编号: 410715
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(CC=C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1cccc(c1)F)CC=C
• InChI: InChI=1S/C17H19FN2O/c1-4-9-20(10-5-2)12-16-13(3)21-17(19-16)14-7-6-8-15(18)11-14/h4-8,11H,1-2,9-10,12H2,3H3
• InChIKey: DSWLCLVWVVQCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 2.4465747
• LogD (pH = 7.4): 3.66973
• Log P: 3.767539
• 摩尔折射率: 93.581 cm^3
• 极化性: 31.930826 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: 3.68
• LOG S: -2.65
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7