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

• ChemBase编号: 712455
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc(on1)c1ccc(n2cncc2)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(cc1)n1cncc1)CCNC2
• InChI: InChI=1S/C20H18N6O/c1-13-18(17-6-7-21-10-15(17)11-23-13)19-24-20(27-25-19)14-2-4-16(5-3-14)26-9-8-22-12-26/h2-5,8-9,11-12,21H,6-7,10H2,1H3
• InChIKey: BBAAELVZLZUPSU-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2517918
• LogD (pH = 7.4): 0.8425366
• Log P: 2.4245653
• 摩尔折射率: 134.1274 cm^3
• 极化性: 40.198235 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.68
• LOG S: -2.24
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3