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

• ChemBase编号: 738434
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(nc(c(o1)C)CN1C(CN(CC1)c1ccccc1)C)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1C)c1ccccc1)C)F
• InChI: InChI=1S/C22H23F2N3O/c1-15-13-27(18-6-4-3-5-7-18)11-10-26(15)14-21-16(2)28-22(25-21)19-12-17(23)8-9-20(19)24/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: SLQLHSGZLAVRNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.980672
• LogD (pH = 7.4): 4.4203887
• Log P: 4.602556
• 摩尔折射率: 116.4394 cm^3
• 极化性: 40.24757 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.02
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4