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

• ChemBase编号: 393964
• 分子式: C21H25F2N3O3
• 平均质量: 405.4383064
• 单一同位素质量: 405.18639812
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H25F2N3O3/c22-17-7-4-8-18(23)20(17)28-14-16-13-19(24-29-16)21(27)26-11-9-25(10-12-26)15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2
• InChIKey: FMDDAEIWZPFYOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.233246
• LogD (pH = 7.4): 2.9459782
• Log P: 3.4402308
• 摩尔折射率: 104.4502 cm^3
• 极化性: 39.195766 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: 3.41
• LOG S: -4.1
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5