1-{5-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one

• ChemBase编号: 498178
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc(on1)c1cc(OC)ccc1)c1c2c(CN(C(=O)C)CC2)cnc1C
• Canonical SMILES: COc1cccc(c1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C20H20N4O3/c1-12-18(17-7-8-24(13(2)25)11-15(17)10-21-12)19-22-20(27-23-19)14-5-4-6-16(9-14)26-3/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: QKSTXYFYEZEAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-acetyl-5-[5-(3-methoxyphenyl)-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: 0
• LogD (pH = 5.5): 2.2247932
• LogD (pH = 7.4): 2.247838
• Log P: 2.2481406
• 摩尔折射率: 122.2081 cm^3
• 极化性: 39.0668 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3