4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 772222
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CN(Cc2nc(oc2)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)Cc1coc(n1)C
• InChI: InChI=1S/C21H21N3O2/c1-16-22-18(15-26-16)13-23-11-12-24(21(25)14-23)20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3
• InChIKey: QXMOHGLQRLCBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.517925
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2540724
• LogD (pH = 7.4): 2.3123267
• Log P: 2.3131223
• 摩尔折射率: 99.8736 cm^3
• 极化性: 39.827103 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: 2.34
• LOG S: -3.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4