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

• ChemBase编号: 525439
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: n1c(oc(c1CN1CCN(C(=O)C)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O2/c1-11-16(10-21-3-5-22(6-4-21)12(2)23)20-17(24-11)13-7-14(18)9-15(19)8-13/h7-9H,3-6,10H2,1-2H3
• InChIKey: CHRZVDSIJQUZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9882119
• LogD (pH = 7.4): 1.5087321
• Log P: 1.5217552
• 摩尔折射率: 95.7933 cm^3
• 极化性: 32.643612 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.89
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3