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

• ChemBase编号: 760216
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)ncoc1C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H19N3O4/c1-12-15(18-11-24-12)17(22)20-8-6-19(7-9-20)16(21)13-4-3-5-14(10-13)23-2/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: GDDGMCGLQTWMEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56905824
• LogD (pH = 7.4): 0.56905836
• Log P: 0.56905836
• 摩尔折射率: 87.8719 cm^3
• 极化性: 32.576775 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.37
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3