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

• ChemBase编号: 503789
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C)C1CCC1
• InChI: InChI=1S/C20H20N4O3/c1-12-17(18-22-19(27-23-18)14-6-8-26-11-14)16-5-7-24(10-15(16)9-21-12)20(25)13-3-2-4-13/h6,8-9,11,13H,2-5,7,10H2,1H3
• InChIKey: STKMSLZHZGVCIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7593272
• Log P: 2.7596295
• 摩尔折射率: 120.2585 cm^3
• 极化性: 38.233154 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7362912

Provided by Chembridge

• Log P: 1.07
• LOG S: -2.77
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0