1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 661398
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: n1c(oc(c1CN1CCN(c2ccc(cc2)Cl)CC1)C)c1oc(cc1)C
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C20H22ClN3O2/c1-14-3-8-19(25-14)20-22-18(15(2)26-20)13-23-9-11-24(12-10-23)17-6-4-16(21)5-7-17/h3-8H,9-13H2,1-2H3
• InChIKey: KTPYZUNWJPDIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(4-chlorophenyl)-4-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.69

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5328321
• LogD (pH = 7.4): 3.684161
• Log P: 3.7644298
• 摩尔折射率: 113.9332 cm^3
• 极化性: 39.58429 Å^3
• 极化表面积: 45.65 Å^2