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

• ChemBase编号: 322031
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(ccc2)C)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N4O/c1-14-5-3-8-19(24-14)27-11-9-26(10-12-27)13-18-15(2)28-21(25-18)16-6-4-7-17(22)20(16)23/h3-8H,9-13H2,1-2H3
• InChIKey: LCMBVPSKWYACEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[2-(2,3-difluorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7120553
• LogD (pH = 7.4): 3.588214
• Log P: 3.6941364
• 摩尔折射率: 114.7687 cm^3
• 极化性: 39.29206 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4