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

• ChemBase编号: 508604
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)O)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CCc1onc(c1)O
• InChI: InChI=1S/C19H23N3O4/c1-13-3-4-15(9-14(13)2)11-21-7-8-22(12-19(21)25)18(24)6-5-16-10-17(23)20-26-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: OYXXRVSQLGHOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-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): 1.688414
• LogD (pH = 7.4): 0.47789207
• Log P: 1.8136873
• 摩尔折射率: 97.7763 cm^3
• 极化性: 36.50295 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5