1-ethyl-7-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase编号: 382692
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c2nc(no2)C2COCC2)c(=O)c2c(n(c1)CC)nc(cc2)C
• Canonical SMILES: CCn1cc(c2onc(n2)C2COCC2)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C17H18N4O3/c1-3-21-8-13(14(22)12-5-4-10(2)18-16(12)21)17-19-15(20-24-17)11-6-7-23-9-11/h4-5,8,11H,3,6-7,9H2,1-2H3
• InChIKey: BYKJWTOUHXDYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-7-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC传统名: 1-ethyl-7-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,8-naphthyridin-4-one
• 别名: 1-ethyl-7-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1,8-naphthyridin-4(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1864815
• LogD (pH = 7.4): 2.2526379
• Log P: 2.253551
• 摩尔折射率: 89.9157 cm^3
• 极化性: 32.70535 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3