5-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 403203
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(nc(on1)c1cc(F)ccc1)c1c2c(CN(Cc3c(nc[nH]3)C)CC2)cnc1C
• Canonical SMILES: Fc1cccc(c1)c1onc(n1)c1c(C)ncc2c1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H21FN6O/c1-13-19(26-12-25-13)11-29-7-6-18-16(10-29)9-24-14(2)20(18)21-27-22(30-28-21)15-4-3-5-17(23)8-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,25,26)
• InChIKey: CDSRRNDBPABQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(5-methyl-3H-imidazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39805633
• LogD (pH = 7.4): 2.59565
• Log P: 2.8945253
• 摩尔折射率: 133.7265 cm^3
• 极化性: 42.77484 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.32
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4