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

• ChemBase编号: 732093
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc(c2nc([nH]c2)c2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c[nH]c(n1)c1ccccc1)CCNC2
• InChI: InChI=1S/C20H18N6O/c1-12-17(15-7-8-21-9-14(15)10-22-12)19-25-20(27-26-19)16-11-23-18(24-16)13-5-3-2-4-6-13/h2-6,10-11,21H,7-9H2,1H3,(H,23,24)
• InChIKey: QDRQKBMZIOKWNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.577775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11486628
• LogD (pH = 7.4): 1.4564577
• Log P: 2.6120574
• 摩尔折射率: 133.8634 cm^3
• 极化性: 40.214706 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: 2.22
• LOG S: -2.69
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 3