4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 832664
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CN(C(=O)CCc2c(onc2C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-6-4-5-7-17(13)22-11-10-21(12-19(22)24)18(23)9-8-16-14(2)20-25-15(16)3/h4-7H,8-12H2,1-3H3
• InChIKey: NWUYJKGOBSMKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.509643
• LogD (pH = 7.4): 1.5096962
• Log P: 1.5096968
• 摩尔折射率: 95.3154 cm^3
• 极化性: 35.781517 Å^3
• 极化表面积: 66.65 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: 1.92
• LOG S: -3.33
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4