5-{5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 463008
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(nc(on1)CCc1ccc(F)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc(cc1)CCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19FN4O/c1-12-18(16-8-9-21-10-14(16)11-22-12)19-23-17(25-24-19)7-4-13-2-5-15(20)6-3-13/h2-3,5-6,11,21H,4,7-10H2,1H3
• InChIKey: FXNKIXHYVHTSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14643838
• LogD (pH = 7.4): 1.7063358
• Log P: 3.2531796
• 摩尔折射率: 105.0574 cm^3
• 极化性: 35.60299 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.54
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4