2-methoxy-6-[2-(oxan-3-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 713165
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCC1COCCC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCC1CCCOC1
• InChI: InChI=1S/C17H19N3O3/c1-22-16-13(10-18)9-14-15(19-16)5-7-20(17(14)21)6-4-12-3-2-8-23-11-12/h5,7,9,12H,2-4,6,8,11H2,1H3
• InChIKey: DHRKDIIHWMWADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[2-(oxan-3-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-[2-(oxan-3-yl)ethyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7231324
• LogD (pH = 7.4): 1.7231325
• Log P: 1.7231325
• 摩尔折射率: 86.1213 cm^3
• 极化性: 32.29104 Å^3
• 极化表面积: 75.45 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: 2.57
• LOG S: -3.94
• 极化表面积: 77.14 Å^2
• 可自由旋转的化学键: 4