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

• ChemBase编号: 737626
• 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)COc1cc(c(cc1)F)F
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H21F2N3O3/c1-26-9-10-27(13-21(26)15-5-3-2-4-6-15)22(28)20-12-17(30-25-20)14-29-16-7-8-18(23)19(24)11-16/h2-8,11-12,21H,9-10,13-14H2,1H3
• InChIKey: CSJQYIGZNNNSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-methyl-2-phenylpiperazine
• IUPAC传统名: 4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-methyl-2-phenylpiperazine
• 别名: 4-({5-[(3,4-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): 2.2673965
• LogD (pH = 7.4): 3.3573236
• Log P: 3.4252005
• 摩尔折射率: 107.7188 cm^3
• 极化性: 40.265797 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: 3.48
• LOG S: -4.08
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5