6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[2-(methylsulfanyl)benzoyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 856762
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3c(SC)cccc3)CC2)cnc1C
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C)C
• InChI: InChI=1S/C20H20N4O2S/c1-12-18(19-22-13(2)26-23-19)15-8-9-24(11-14(15)10-21-12)20(25)16-6-4-5-7-17(16)27-3/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: AECJGIWEPHPJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[2-(methylsulfanyl)benzoyl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[2-(methylsulfanyl)benzoyl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[2-(methylthio)benzoyl]-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): 2.9645994
• LogD (pH = 7.4): 2.9877958
• Log P: 2.9881003
• 摩尔折射率: 118.5134 cm^3
• 极化性: 40.45666 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3