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

• ChemBase编号: 576888
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)N(CC1)C)C)c1c(Cl)cccc1
• Canonical SMILES: O=C1N(C)CCN(C1C)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11-17(22)20(3)8-9-21(11)10-15-12(2)23-16(19-15)13-6-4-5-7-14(13)18/h4-7,11H,8-10H2,1-3H3
• InChIKey: LQPQUXNJCRKOQM-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}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9769962
• LogD (pH = 7.4): 2.2764795
• Log P: 2.2820141
• 摩尔折射率: 100.0691 cm^3
• 极化性: 35.13364 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3