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

• ChemBase编号: 392901
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(CC2)CCC(C)C)cnc1C
• Canonical SMILES: CC(CCN1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)4-7-24-8-5-17-16(11-24)10-21-14(3)18(17)19-22-20(26-23-19)15-6-9-25-12-15/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3
• InChIKey: XSXTYUNINONEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-methylbutyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-methylbutyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-methylbutyl)-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): 0.94175094
• LogD (pH = 7.4): 2.7283618
• Log P: 3.8822794
• 摩尔折射率: 122.4093 cm^3
• 极化性: 39.189526 Å^3
• 极化表面积: 68.19 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: 3.55
• LOG S: -3.79
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5