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

• ChemBase编号: 453078
• 分子式: C22H21F2N3O3
• 平均质量: 413.4172464
• 单一同位素质量: 413.15509799
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CC1CN(CCN1C(=O)c1noc(c1)COc1c(F)cccc1F)c1ccccc1
• InChI: InChI=1S/C22H21F2N3O3/c1-15-13-26(16-6-3-2-4-7-16)10-11-27(15)22(28)20-12-17(30-25-20)14-29-21-18(23)8-5-9-19(21)24/h2-9,12,15H,10-11,13-14H2,1H3
• InChIKey: JHJKZVZIBCYDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9433692
• LogD (pH = 7.4): 3.9485886
• Log P: 3.9486556
• 摩尔折射率: 108.3533 cm^3
• 极化性: 39.905876 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.76
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5