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

• ChemBase编号: 630945
• 分子式: C21H21Cl2N3O
• 平均质量: 402.31694
• 单一同位素质量: 401.10616767
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(Cl)cccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C21H21Cl2N3O/c1-15-19(24-21(27-15)16-6-2-3-7-17(16)22)14-25-10-12-26(13-11-25)20-9-5-4-8-18(20)23/h2-9H,10-14H2,1H3
• InChIKey: NFWDPIDLBKXJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2763324
• LogD (pH = 7.4): 5.07802
• Log P: 5.1086664
• 摩尔折射率: 121.1974 cm^3
• 极化性: 42.833836 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.97
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4