4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,3-dimethylpiperazin-2-one

• ChemBase编号: 317456
• 分子式: C17H17F2N3O4
• 平均质量: 365.3313864
• 单一同位素质量: 365.11871248
• SMILES: c1(C(=O)N2C(C(=O)NCC2)(C)C)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C17H17F2N3O4/c1-17(2)16(24)20-5-6-22(17)15(23)13-8-11(26-21-13)9-25-14-4-3-10(18)7-12(14)19/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,24)
• InChIKey: JWNZGJPZMLGCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
• 别名: 4-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.932191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5185628
• LogD (pH = 7.4): 1.5185616
• Log P: 1.5185628
• 摩尔折射率: 87.4276 cm^3
• 极化性: 32.415417 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.93
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4