1-{4-[3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 345752
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(C(=O)N2CCN(C(=O)C)CC2)ON=C(C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H25N3O3/c1-17(27)25-12-14-26(15-13-25)23(28)21-16-20(24-29-21)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21-22H,12-16H2,1H3
• InChIKey: QSDLUXLQPJCTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-{[3-(diphenylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 15.339334
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3427172
• LogD (pH = 7.4): 2.347494
• Log P: 2.3475552
• 摩尔折射率: 109.7973 cm^3
• 极化性: 42.55453 Å^3
• 极化表面积: 62.21 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: 3.55
• LOG S: -2.05
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4