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

• ChemBase编号: 828518
• 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(CC2C)c2ccc(cc2)C)cc(no1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-15-8-10-18(11-9-15)25-13-16(2)24(14-21(25)26)22(27)20-12-19(23-28-20)17-6-4-3-5-7-17/h3-12,16H,13-14H2,1-2H3
• InChIKey: ZMGDWZSZQRSJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.280914
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.123683
• LogD (pH = 7.4): 3.1236832
• Log P: 3.1236832
• 摩尔折射率: 105.9823 cm^3
• 极化性: 41.137375 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: 1.38
• LOG S: -3.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3