4-(dimethyl-1,2-oxazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 416417
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CC(=O)N(c3c(c4ccccc4)cccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H21N3O3/c1-15-21(16(2)28-23-15)22(27)24-12-13-25(20(26)14-24)19-11-7-6-10-18(19)17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3
• InChIKey: JHSJJZOQRQPFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2786875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2187576
• LogD (pH = 7.4): 2.2187667
• Log P: 2.218767
• 摩尔折射率: 106.758 cm^3
• 极化性: 41.04504 Å^3
• 极化表面积: 66.65 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: 1.7
• LOG S: -3.39
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3