4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 502527
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)Cl)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-12-2-4-13(5-3-12)21-9-8-20(11-17(21)23)16(22)7-6-14-10-15(18)19-24-14/h2-5,10H,6-9,11H2,1H3
• InChIKey: KXFOXLZTZMUOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(3-chloro-5-isoxazolyl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Log P: 1.7670809
• 摩尔折射率: 91.4718 cm^3
• 极化性: 34.26464 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.306018
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7670809
• LogD (pH = 7.4): 1.7670809

Provided by Chembridge

• Log P: 1.59
• LOG S: -3.09
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0