1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 470863
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: C(=O)(N1CCN(Cc2ccc(Cl)cc2)CC1)Cc1onc(c1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H20ClN3O2/c1-13-10-16(23-19-13)11-17(22)21-8-6-20(7-9-21)12-14-2-4-15(18)5-3-14/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: OSVNAYJQIGYBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 1-(4-chlorobenzyl)-4-[(3-methyl-5-isoxazolyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2164003
• LogD (pH = 7.4): 1.8256195
• Log P: 1.8429577
• 摩尔折射率: 90.3597 cm^3
• 极化性: 34.443886 Å^3
• 极化表面积: 49.58 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: 1.78
• LOG S: -3.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4