1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase编号: 489550
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nonc2C)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)c1nonc1C)C)F
• InChI: InChI=1S/C19H22FN5O3/c1-12-18(23-28-22-12)25-8-6-24(7-9-25)11-17-13(2)27-19(21-17)15-10-14(26-3)4-5-16(15)20/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: PLNXBQHNORPFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• 别名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5781056
• LogD (pH = 7.4): 2.183166
• Log P: 2.200281
• 摩尔折射率: 113.543 cm^3
• 极化性: 38.21978 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.09
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4