1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 348493
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: N1(C(=O)CN(CC2ON=C(C2)c2ccccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1N1CCN(CC1=O)CC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O2/c21-17-8-4-5-9-19(17)24-11-10-23(14-20(24)25)13-16-12-18(22-26-16)15-6-2-1-3-7-15/h1-9,16H,10-14H2
• InChIKey: WOZQDTSEQYTAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(3-phenyl-4,5-dihydro-5-isoxazolyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.507477
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0719438
• LogD (pH = 7.4): 3.1429741
• Log P: 3.143958
• 摩尔折射率: 100.908 cm^3
• 极化性: 39.206326 Å^3
• 极化表面积: 45.14 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: 3.38
• LOG S: -4.78
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4