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

• ChemBase编号: 451584
• 分子式: C17H17ClFN3O3
• 平均质量: 365.7865832
• 单一同位素质量: 365.09424732
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)Cl)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H17ClFN3O3/c18-15-9-14(25-20-15)4-5-16(23)22-7-6-21(17(24)11-22)10-12-2-1-3-13(19)8-12/h1-3,8-9H,4-7,10-11H2
• InChIKey: MYRNQJITSARGBH-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-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[3-(3-chloro-5-isoxazolyl)propanoyl]-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41694
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4628761
• LogD (pH = 7.4): 1.4628761
• Log P: 1.4628761
• 摩尔折射率: 91.482 cm^3
• 极化性: 34.104908 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5