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

• ChemBase编号: 721995
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C21H23FN4O2/c1-15-18(24-21(28-15)16-6-7-17(22)19(13-16)27-2)14-25-9-11-26(12-10-25)20-5-3-4-8-23-20/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: DDEYHWIUUUGNSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7597265
• LogD (pH = 7.4): 3.182782
• Log P: 3.262393
• 摩尔折射率: 116.424 cm^3
• 极化性: 40.363815 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: 2.4
• LOG S: -4.34
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4