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

• ChemBase编号: 349812
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nc(on1)c1occc1)c1c2c(CN(C(=O)c3[nH]ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccco1)CCN(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H17N5O3/c1-12-17(18-23-19(28-24-18)16-5-3-9-27-16)14-6-8-25(11-13(14)10-22-12)20(26)15-4-2-7-21-15/h2-5,7,9-10,21H,6,8,11H2,1H3
• InChIKey: INKAJHRHSFKRES-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-(1H-pyrrole-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-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.752365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.105713
• LogD (pH = 7.4): 2.1286776
• Log P: 2.128979
• 摩尔折射率: 123.4426 cm^3
• 极化性: 38.699917 Å^3
• 极化表面积: 101.05 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: 1.82
• LOG S: -3.49
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 3