6-methyl-2-(1,2-oxazole-3-carbonyl)-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 681507
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)c3nocc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]ccc1)C)c1ccon1
• InChI: InChI=1S/C19H16N6O3/c1-11-16(17-22-18(28-24-17)14-3-2-6-20-14)13-4-7-25(10-12(13)9-21-11)19(26)15-5-8-27-23-15/h2-3,5-6,8-9,20H,4,7,10H2,1H3
• InChIKey: UJLJMBBENJHDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.205729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.900402
• LogD (pH = 7.4): 1.9234009
• Log P: 1.9237033
• 摩尔折射率: 122.1217 cm^3
• 极化性: 37.827343 Å^3
• 极化表面积: 113.94 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: 1
• Log P: 0.93
• LOG S: -2.73
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 3