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

• ChemBase编号: 632435
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(nc(on1)C=C(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(=Cc1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C15H18N4O/c1-9(2)6-13-18-15(19-20-13)14-10(3)17-8-11-7-16-5-4-12(11)14/h6,8,16H,4-5,7H2,1-3H3
• InChIKey: QEEGDFAXNHCBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(2-methylprop-1-en-1-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(2-methylprop-1-en-1-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(2-methylprop-1-en-1-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71228874
• LogD (pH = 7.4): 0.8478777
• Log P: 2.3941708
• 摩尔折射率: 90.1213 cm^3
• 极化性: 30.023811 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.05
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2