5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-4-propylpyrimidine

• ChemBase编号: 707060
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1c1onc(n1)C1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2/c1-2-3-16-15(10-21-12-22-16)17-23-18(24-26-17)19(8-9-25-11-19)13-4-6-14(20)7-5-13/h4-7,10,12H,2-3,8-9,11H2,1H3
• InChIKey: FAFGQFKVGOMWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-4-propylpyrimidine
• IUPAC传统名: 5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-4-propylpyrimidine
• 别名: 5-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-4-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.537159
• LogD (pH = 7.4): 3.5371735
• Log P: 3.5371737
• 摩尔折射率: 116.1863 cm^3
• 极化性: 35.912666 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5