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

• ChemBase编号: 653697
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nnc(o1)CC
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H13N5O3/c1-3-12-18-19-13(23-12)8-20-5-4-11-10(15(20)21)6-9(7-16)14(17-11)22-2/h4-6H,3,8H2,1-2H3
• InChIKey: JRKDKVXEFYTUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-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): 0.45945677
• LogD (pH = 7.4): 0.4594568
• Log P: 0.4594568
• 摩尔折射率: 82.1596 cm^3
• 极化性: 29.667206 Å^3
• 极化表面积: 105.14 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: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.49
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 4