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

• ChemBase编号: 383862
• 分子式: C22H21F2N3O3
• 平均质量: 413.4172464
• 单一同位素质量: 413.15509799
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCN(C(C1)c1ccccc1)C)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H21F2N3O3/c1-26-10-11-27(13-20(26)15-6-3-2-4-7-15)22(28)19-12-16(30-25-19)14-29-21-17(23)8-5-9-18(21)24/h2-9,12,20H,10-11,13-14H2,1H3
• InChIKey: QMGOQBMPMWYBNH-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-methyl-2-phenylpiperazine
• IUPAC传统名: 4-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-methyl-2-phenylpiperazine
• 别名: 4-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2673979
• LogD (pH = 7.4): 3.357324
• Log P: 3.4252005
• 摩尔折射率: 107.7188 cm^3
• 极化性: 40.268715 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.12
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5