4-(2-methoxyphenyl)-2-methyl-1-(5-phenyl-1,3-oxazole-4-carbonyl)piperazine

• ChemBase编号: 637987
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(ocn1)c1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ncoc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-16-14-24(18-10-6-7-11-19(18)27-2)12-13-25(16)22(26)20-21(28-15-23-20)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: LYDLVMLQCIICMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-(5-phenyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-(5-phenyl-1,3-oxazole-4-carbonyl)piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[(5-phenyl-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1629918
• LogD (pH = 7.4): 3.1633456
• Log P: 3.1633499
• 摩尔折射率: 107.7115 cm^3
• 极化性: 41.83934 Å^3
• 极化表面积: 58.81 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: 1.5
• LOG S: -3.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4