5-methyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 426283
• 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)CC2C)ncoc1C
• Canonical SMILES: O=C1CN(C(CN1c1ccccc1c1ccccc1)C)C(=O)c1ncoc1C
• InChI: InChI=1S/C22H21N3O3/c1-15-12-25(19-11-7-6-10-18(19)17-8-4-3-5-9-17)20(26)13-24(15)22(27)21-16(2)28-14-23-21/h3-11,14-15H,12-13H2,1-2H3
• InChIKey: RHJMWTIGFVVJBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.265273
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4671679
• LogD (pH = 7.4): 2.4671679
• Log P: 2.467168
• 摩尔折射率: 105.4807 cm^3
• 极化性: 41.125683 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: 1.77
• LOG S: -3.45
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3