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

• ChemBase编号: 617966
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3oc4c(c3)cccc4)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H18N4O3/c1-12-19(20-23-13(2)28-24-20)16-7-8-25(11-15(16)10-22-12)21(26)18-9-14-5-3-4-6-17(14)27-18/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: VFEKLWLZYUMANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzofuran-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-(1-benzofuran-2-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(1-benzofuran-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4579077
• LogD (pH = 7.4): 2.4811037
• Log P: 2.481408
• 摩尔折射率: 114.4731 cm^3
• 极化性: 39.951035 Å^3
• 极化表面积: 85.26 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: 0
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 2