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

• ChemBase编号: 563883
• 分子式: C20H19FN4O2S
• 平均质量: 398.4538632
• 单一同位素质量: 398.12127509
• SMILES: c1(nc(on1)c1ccc(cc1)F)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN4O2S/c1-12-18(19-23-20(27-24-19)13-3-5-15(21)6-4-13)16-7-8-25(17(26)11-28-2)10-14(16)9-22-12/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: VKZJMKDZFJIHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethanone
• 别名: 5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(methylthio)acetyl]-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): 3.1195722
• LogD (pH = 7.4): 3.1426177
• Log P: 3.1429203
• 摩尔折射率: 128.4415 cm^3
• 极化性: 41.11978 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.94
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4