4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine

• ChemBase编号: 511403
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H19F2N3O3/c1-11-9-22(7-6-21(11)2)17(23)15-8-12(25-20-15)10-24-16-13(18)4-3-5-14(16)19/h3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: NMLGJUWESFEQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine
• IUPAC传统名: 4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine
• 别名: 4-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7491075
• LogD (pH = 7.4): 1.962367
• Log P: 2.0575354
• 摩尔折射率: 87.8548 cm^3
• 极化性: 32.613564 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.99
• LOG S: -2.56
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4