5-[5-(3,5-dimethylfuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 775621
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nc(c2c(cc(o2)C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cc(c(o1)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C17H18N4O2/c1-9-6-10(2)22-15(9)17-20-16(21-23-17)14-11(3)19-8-12-7-18-5-4-13(12)14/h6,8,18H,4-5,7H2,1-3H3
• InChIKey: IWLCZYHKCMVYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3,5-dimethylfuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(3,5-dimethylfuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(3,5-dimethyl-2-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67091864
• LogD (pH = 7.4): 0.88967377
• Log P: 2.4351199
• 摩尔折射率: 108.7608 cm^3
• 极化性: 33.51354 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.18
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2