N-[(5-fluoro-1H-indol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 429340
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: n1c(noc1CCC(=O)NCc1[nH]c2c(c1)cc(cc2)F)c1ccccc1
• Canonical SMILES: O=C(NCc1cc2c([nH]1)ccc(c2)F)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H17FN4O2/c21-15-6-7-17-14(10-15)11-16(23-17)12-22-18(26)8-9-19-24-20(25-27-19)13-4-2-1-3-5-13/h1-7,10-11,23H,8-9,12H2,(H,22,26)
• InChIKey: JSCZIWBMLGGICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.552913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4635274
• LogD (pH = 7.4): 3.4635274
• Log P: 3.4635274
• 摩尔折射率: 109.9311 cm^3
• 极化性: 38.730793 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.56
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6