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

• ChemBase编号: 832638
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: C1(C(=O)Nc2c1cc(cc2)F)CNC(=O)CCc1nnc(o1)CCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCc1ccccc1)NCC1C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C23H23FN4O3/c24-16-9-10-19-17(13-16)18(23(30)26-19)14-25-20(29)11-12-22-28-27-21(31-22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,18H,4,7-8,11-12,14H2,(H,25,29)(H,26,30)
• InChIKey: SEHKAOAYFYFGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1614325
• LogD (pH = 7.4): 2.1614306
• Log P: 2.1614327
• 摩尔折射率: 115.2903 cm^3
• 极化性: 42.43072 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -6.1
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9