1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 729159
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H21N3O4/c1-25-15-5-3-2-4-14(15)18(23)21-8-10-22(11-9-21)19(24)16-17(13-6-7-13)26-12-20-16/h2-5,12-13H,6-11H2,1H3
• InChIKey: XLUKKCGJPLQGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-(2-methoxybenzoyl)piperazine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9928276
• LogD (pH = 7.4): 0.99282765
• Log P: 0.99282765
• 摩尔折射率: 95.0653 cm^3
• 极化性: 35.523335 Å^3
• 极化表面积: 75.88 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: 0
• Log P: -0.33
• LOG S: -2.82
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4