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

• ChemBase编号: 579852
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC)c1c(cc(cc1)F)F
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N3O2/c1-3-15-16(23)20-6-7-22(15)9-14-10(2)24-17(21-14)12-5-4-11(18)8-13(12)19/h4-5,8,15H,3,6-7,9H2,1-2H3,(H,20,23)
• InChIKey: MUNZFHMOGNUDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.035481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9276124
• LogD (pH = 7.4): 2.2559023
• Log P: 2.2622197
• 摩尔折射率: 95.3244 cm^3
• 极化性: 32.64554 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.92
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3