5-{5-[2-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 826136
• 分子式: C23H19FN4O
• 平均质量: 386.4215632
• 单一同位素质量: 386.15428947
• SMILES: c1(nc(on1)c1c(c2c(F)cccc2)cccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1c1ccccc1F)CCNC2
• InChI: InChI=1S/C23H19FN4O/c1-14-21(16-10-11-25-12-15(16)13-26-14)22-27-23(29-28-22)19-8-3-2-6-17(19)18-7-4-5-9-20(18)24/h2-9,13,25H,10-12H2,1H3
• InChIKey: JLUNZTUBQPFQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2'-fluoro-2-biphenylyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4207623
• LogD (pH = 7.4): 2.9810348
• Log P: 4.527117
• 摩尔折射率: 131.5316 cm^3
• 极化性: 43.730316 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 3.37
• LOG S: -3.89
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3