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

• ChemBase编号: 716892
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)CCCC)c1c(c(F)ccc1)F
• Canonical SMILES: CCCCN1CCN(CC1=O)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-3-4-8-24-10-9-23(12-17(24)25)11-16-13(2)26-19(22-16)14-6-5-7-15(20)18(14)21/h5-7H,3-4,8-12H2,1-2H3
• InChIKey: RBAMYPFFTQRHKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5613801
• LogD (pH = 7.4): 2.716131
• Log P: 2.7185082
• 摩尔折射率: 105.0768 cm^3
• 极化性: 36.303787 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6