1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 443214
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O3/c1-16-4-3-5-17(2)22(16)29-15-20-14-21(25-30-20)23(28)27-12-10-26(11-13-27)19-8-6-18(24)7-9-19/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: CGRMAISAEGAKIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.415285
• LogD (pH = 7.4): 4.4162097
• Log P: 4.4162216
• 摩尔折射率: 113.8005 cm^3
• 极化性: 41.857403 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: 3.44
• LOG S: -6.76
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5