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

• ChemBase编号: 704781
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(CN(c2c3c(onc3C)ncn2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H23N5O2/c1-13-16-17(20-12-21-18(16)26-22-13)23-9-10-24(19(2,3)11-23)14-7-5-6-8-15(14)25-4/h5-8,12H,9-11H2,1-4H3
• InChIKey: VGWGTCXVGWZTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(2-methoxyphenyl)-3,3-dimethyl-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): 2.9085164
• LogD (pH = 7.4): 2.9121659
• Log P: 2.9122126
• 摩尔折射率: 101.847 cm^3
• 极化性: 37.866264 Å^3
• 极化表面积: 67.52 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: 2.5
• LOG S: -3.91
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3