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

• ChemBase编号: 552713
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(CC=C)CC=C
• Canonical SMILES: C=CCN(Cc1nc(oc1C)c1ccc(c(c1)OC)F)CC=C
• InChI: InChI=1S/C18H21FN2O2/c1-5-9-21(10-6-2)12-16-13(3)23-18(20-16)14-7-8-15(19)17(11-14)22-4/h5-8,11H,1-2,9-10,12H2,3-4H3
• InChIKey: JYYIZVLWZAVDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• 别名: N-allyl-N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2862034
• LogD (pH = 7.4): 3.511482
• Log P: 3.6098678
• 摩尔折射率: 100.0442 cm^3
• 极化性: 34.445312 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.48
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7