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

• ChemBase编号: 653024
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCC1COCC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCC1COCC1
• InChI: InChI=1S/C16H17N3O3/c1-21-15-12(9-17)8-13-14(18-15)3-6-19(16(13)20)5-2-11-4-7-22-10-11/h3,6,8,11H,2,4-5,7,10H2,1H3
• InChIKey: AXDYANXELNMFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-oxo-6-[2-(oxolan-3-yl)ethyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-5-oxo-6-[2-(oxolan-3-yl)ethyl]-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-[2-(tetrahydrofuran-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): 1.2785637
• LogD (pH = 7.4): 1.2785637
• Log P: 1.2785637
• 摩尔折射率: 81.5203 cm^3
• 极化性: 30.457077 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: 2.0
• LOG S: -3.36
• 极化表面积: 77.14 Å^2
• 可自由旋转的化学键: 4