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

• ChemBase编号: 636275
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1(nc(c2nonc2C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1nonc1C)CCNC2
• InChI: InChI=1S/C14H14N6O2/c1-7-11(10-3-4-15-5-9(10)6-16-7)13-17-14(21-20-13)12-8(2)18-22-19-12/h6,15H,3-5H2,1-2H3
• InChIKey: ZPRCAJLJJHIXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0484881
• LogD (pH = 7.4): -0.48781955
• Log P: 1.0574787
• 摩尔折射率: 100.7691 cm^3
• 极化性: 30.055058 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.79
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 2