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

• ChemBase编号: 485276
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(C(=O)C3COCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C)C1COCC1
• InChI: InChI=1S/C20H20N4O4/c1-12-17(18-22-19(28-23-18)13-3-6-26-10-13)16-2-5-24(9-15(16)8-21-12)20(25)14-4-7-27-11-14/h3,6,8,10,14H,2,4-5,7,9,11H2,1H3
• InChIKey: FBZZJLRNDFLTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(tetrahydro-3-furanylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6308075
• LogD (pH = 7.4): 1.6538434
• Log P: 1.6541456
• 摩尔折射率: 122.254 cm^3
• 极化性: 38.947613 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.48
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 3