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

• ChemBase编号: 437181
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)c(nc(o1)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-12-16(25-13(2)19-12)18(23)21-10-8-20(9-11-21)17(22)14-4-6-15(24-3)7-5-14/h4-7H,8-11H2,1-3H3
• InChIKey: ZQCSDFKIEDSVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15808173
• LogD (pH = 7.4): 0.15808272
• Log P: 0.15808274
• 摩尔折射率: 92.0039 cm^3
• 极化性: 34.3319 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: -0.99
• LOG S: -2.17
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3