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

• ChemBase编号: 856095
• 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)c3c(OC)cccc3)CC2)ncoc1C
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H19N3O4/c1-12-15(18-11-24-12)17(22)20-9-7-19(8-10-20)16(21)13-5-3-4-6-14(13)23-2/h3-6,11H,7-10H2,1-2H3
• InChIKey: XYZOCCDWZYWHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazine
• 别名: 1-(2-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): 0.5690583
• LogD (pH = 7.4): 0.56905836
• Log P: 0.56905836
• 摩尔折射率: 87.8719 cm^3
• 极化性: 32.578766 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: -0.92
• LOG S: -2.13
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3