4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 850625
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-13-7-14(2)9-15(8-13)10-22-5-6-23(11-17(22)24)20(25)18-19(16-3-4-16)26-12-21-18/h7-9,12,16H,3-6,10-11H2,1-2H3
• InChIKey: QAUMABIQCBGZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402079
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9204943
• LogD (pH = 7.4): 1.9204943
• Log P: 1.9204943
• 摩尔折射率: 98.0365 cm^3
• 极化性: 36.704002 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.63
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4