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

• ChemBase编号: 335179
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc(on1)c1cc(c2ncc[nH]2)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1)c1ncc[nH]1)CCNC2
• InChI: InChI=1S/C20H18N6O/c1-12-17(16-5-6-21-10-15(16)11-24-12)19-25-20(27-26-19)14-4-2-3-13(9-14)18-22-7-8-23-18/h2-4,7-9,11,21H,5-6,10H2,1H3,(H,22,23)
• InChIKey: ZZSFOXIRGBCHDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.626055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1852795
• LogD (pH = 7.4): 1.0433207
• Log P: 2.6186085
• 摩尔折射率: 134.2354 cm^3
• 极化性: 40.19487 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 1.87
• LOG S: -2.39
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3