6-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 772748
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1nc(on1)CC
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1noc(n1)CC
• InChI: InChI=1S/C16H15N5O3/c1-3-14-19-13(20-24-14)5-7-21-6-4-12-11(16(21)22)8-10(9-17)15(18-12)23-2/h4,6,8H,3,5,7H2,1-2H3
• InChIKey: AFWJZUBWVBVSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1247263
• LogD (pH = 7.4): 2.1247263
• Log P: 2.1247263
• 摩尔折射率: 86.7332 cm^3
• 极化性: 31.494205 Å^3
• 极化表面积: 105.14 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: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.68
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 5