4-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidine

• ChemBase编号: 528625
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c(c2c(nc(nc2)c2ccccc2)C)onc1C1COCC1
• Canonical SMILES: Cc1nc(ncc1c1onc(n1)C1COCC1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-11-14(9-18-15(19-11)12-5-3-2-4-6-12)17-20-16(21-23-17)13-7-8-22-10-13/h2-6,9,13H,7-8,10H2,1H3
• InChIKey: JPVLREHGTLOWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylpyrimidine
• 别名: 4-methyl-2-phenyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0174305
• LogD (pH = 7.4): 3.0174682
• Log P: 3.0174687
• 摩尔折射率: 107.0627 cm^3
• 极化性: 33.22505 Å^3
• 极化表面积: 73.93 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: 2.29
• LOG S: -3.4
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3