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

• ChemBase编号: 497310
• 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)CN1CC(=O)N(Cc2cc(ccc2)C)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C23H23F2N3O2/c1-15-5-3-6-17(11-15)12-28-10-9-27(14-21(28)29)13-20-16(2)30-23(26-20)18-7-4-8-19(24)22(18)25/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: IMVYINBBBUXDNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.472476
• LogD (pH = 7.4): 3.6300743
• Log P: 3.6325037
• 摩尔折射率: 120.857 cm^3
• 极化性: 42.097786 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: 4.49
• LOG S: -3.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5