1-(3-chlorophenyl)-4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-5-methylpiperazin-2-one

• ChemBase编号: 676649
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)O)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H18ClN3O4/c1-11-9-21(13-4-2-3-12(18)7-13)17(24)10-20(11)16(23)6-5-14-8-15(22)19-25-14/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: IFNMZCKOWKHZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6156763
• LogD (pH = 7.4): 0.40515432
• Log P: 1.7409496
• 摩尔折射率: 92.0825 cm^3
• 极化性: 34.90583 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4