3-methoxy-1-[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]propan-1-one

• ChemBase编号: 725126
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(on1)c1ccccc1)c1c2c(CN(C(=O)CCOC)CC2)cnc1C
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-14-19(20-23-21(28-24-20)15-6-4-3-5-7-15)17-8-10-25(13-16(17)12-22-14)18(26)9-11-27-2/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: HEGCSIGJBHGVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[6-methyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one
• 别名: 2-(3-methoxypropanoyl)-6-methyl-5-(5-phenyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.382087
• LogD (pH = 7.4): 2.4051328
• Log P: 2.405435
• 摩尔折射率: 126.8977 cm^3
• 极化性: 40.922394 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5