5-[5-(5-fluoro-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 456383
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(nc(c2[nH]c3c(c2)cc(cc3)F)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H16FN5O/c1-10-17(14-4-5-21-8-12(14)9-22-10)18-24-19(26-25-18)16-7-11-6-13(20)2-3-15(11)23-16/h2-3,6-7,9,21,23H,4-5,8H2,1H3
• InChIKey: GUKSGIVJZPVDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(5-fluoro-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(5-fluoro-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(5-fluoro-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 11.871625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24122344
• LogD (pH = 7.4): 1.3191789
• Log P: 2.8649888
• 摩尔折射率: 117.3594 cm^3
• 极化性: 37.960308 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 2