2-(1H-1,3-benzodiazole-2-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 347997
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3nc4c([nH]3)cccc4)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18N6O2/c1-11-17(18-22-12(2)28-25-18)14-7-8-26(10-13(14)9-21-11)20(27)19-23-15-5-3-4-6-16(15)24-19/h3-6,9H,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: MBQUUPGSKZRLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazole-2-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(1H-1,3-benzodiazole-2-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(1H-benzimidazol-2-ylcarbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 8.779444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.027514
• LogD (pH = 7.4): 2.035868
• Log P: 2.0513873
• 摩尔折射率: 114.1422 cm^3
• 极化性: 39.895035 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.16
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 2