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

• ChemBase编号: 475591
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19FN4O2/c22-17-7-3-1-5-14(17)12-24-19(27)9-10-20-25-26-21(28-20)11-15-13-23-18-8-4-2-6-16(15)18/h1-8,13,23H,9-12H2,(H,24,27)
• InChIKey: WWEVTYZXXKMAOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.242688
• LogD (pH = 7.4): 2.242688
• Log P: 2.2426882
• 摩尔折射率: 104.1146 cm^3
• 极化性: 39.810608 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -5.3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7