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

• ChemBase编号: 541401
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(nc(on1)CCCc1ccc(F)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc(cc1)CCCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21FN4O/c1-13-19(17-9-10-22-11-15(17)12-23-13)20-24-18(26-25-20)4-2-3-14-5-7-16(21)8-6-14/h5-8,12,22H,2-4,9-11H2,1H3
• InChIKey: ASBUQSTWQPVRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[3-(4-fluorophenyl)propyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[3-(4-fluorophenyl)propyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[3-(4-fluorophenyl)propyl]-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): 0.5666725
• LogD (pH = 7.4): 2.1265647
• Log P: 3.6734188
• 摩尔折射率: 109.6584 cm^3
• 极化性: 37.442448 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.09
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5