1-[4-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 852575
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C)F
• InChI: InChI=1S/C23H23F2N3O2/c1-15(29)17-3-6-19(7-4-17)28-11-9-27(10-12-28)14-22-16(2)30-23(26-22)20-13-18(24)5-8-21(20)25/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: NYMZNSBTKZRCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0978034
• LogD (pH = 7.4): 3.7252805
• Log P: 3.7436285
• 摩尔折射率: 122.4234 cm^3
• 极化性: 42.16075 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5