2-methoxy-5-oxo-6-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 602442
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nc(on1)C1OCCC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H15N5O4/c1-24-15-10(8-18)7-11-12(19-15)4-5-22(17(11)23)9-14-20-16(26-21-14)13-3-2-6-25-13/h4-5,7,13H,2-3,6,9H2,1H3
• InChIKey: GEWTUSWCRAOIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6051913
• LogD (pH = 7.4): 1.6051913
• Log P: 1.6051913
• 摩尔折射率: 91.1466 cm^3
• 极化性: 33.423626 Å^3
• 极化表面积: 114.37 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: 8
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.07
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 4