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

• ChemBase编号: 660510
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc(on1)C1COCC1)c1c2c(CN(C(=O)c3[nH]ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1COCC1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H21N5O3/c1-12-17(18-23-19(28-24-18)13-5-8-27-11-13)15-4-7-25(10-14(15)9-22-12)20(26)16-3-2-6-21-16/h2-3,6,9,13,21H,4-5,7-8,10-11H2,1H3
• InChIKey: ZHVDSHPSOBJXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2365268
• LogD (pH = 7.4): 1.2596917
• Log P: 1.2599959
• 摩尔折射率: 114.3865 cm^3
• 极化性: 38.80403 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.31
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 3