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

• ChemBase编号: 434501
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(on1)c1occc1)c1c2c(CN(C(=O)C3OCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1ccco1)C)C1CCCO1
• InChI: InChI=1S/C20H20N4O4/c1-12-17(18-22-19(28-23-18)15-4-2-8-26-15)14-6-7-24(11-13(14)10-21-12)20(25)16-5-3-9-27-16/h2,4,8,10,16H,3,5-7,9,11H2,1H3
• InChIKey: LQIKYYLNJYXBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.905468
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7967662
• LogD (pH = 7.4): 1.8197347
• Log P: 1.820036
• 摩尔折射率: 121.8755 cm^3
• 极化性: 38.955044 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: 1.29
• LOG S: -3.07
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 3