1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 758045
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(ccc2)C)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1cccc(n1)C)C
• InChI: InChI=1S/C22H25FN4O2/c1-15-5-4-6-21(24-15)27-11-9-26(10-12-27)14-20-16(2)29-22(25-20)18-8-7-17(28-3)13-19(18)23/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: LKZLUGFSVICDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3919821
• LogD (pH = 7.4): 3.2849174
• Log P: 3.393763
• 摩尔折射率: 121.0155 cm^3
• 极化性: 42.13123 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.07
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4