3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}-1,2,4-oxadiazole

• ChemBase编号: 568742
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1cc2c(n(cn2)C)nc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C19H16FN5O2/c1-25-11-22-15-8-12(9-21-16(15)25)17-23-18(24-27-17)19(6-7-26-10-19)13-2-4-14(20)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: WLYMMTGPKQOQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{3-methylimidazo[4,5-b]pyridin-6-yl}-1,2,4-oxadiazole
• 别名: 6-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9328558
• LogD (pH = 7.4): 2.9332995
• Log P: 2.9333053
• 摩尔折射率: 117.3055 cm^3
• 极化性: 36.773434 Å^3
• 极化表面积: 78.86 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: 2.67
• LOG S: -4.14
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3