1-(4-methoxybenzoyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 423748
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(N3CCN(C(=O)c4ccc(cc4)OC)CC3)ncnc1onc2C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H19N5O3/c1-12-15-16(19-11-20-17(15)26-21-12)22-7-9-23(10-8-22)18(24)13-3-5-14(25-2)6-4-13/h3-6,11H,7-10H2,1-2H3
• InChIKey: ZUDZBZLZLXBQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(4-methoxybenzoyl)-1-piperazinyl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4014076
• LogD (pH = 7.4): 1.4049639
• Log P: 1.4050094
• 摩尔折射率: 97.2332 cm^3
• 极化性: 35.909756 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.32
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3