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

• ChemBase编号: 481703
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-15-19(23-21(27-15)17-9-5-6-10-18(17)22)13-24-11-12-25(20(26)14-24)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
• InChIKey: ZNJWDWZXCGCPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2336018
• LogD (pH = 7.4): 3.3691747
• Log P: 3.3712084
• 摩尔折射率: 115.3528 cm^3
• 极化性: 41.022835 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.77
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4