N-[(5-fluoro-2-methylphenyl)methyl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 506643
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: O=C(NCc1cc(F)ccc1C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23FN4O2/c1-15-6-8-18(24)12-17(15)14-26-21(29)9-11-23-28-27-22(30-23)10-7-16-13-25-20-5-3-2-4-19(16)20/h2-6,8,12-13,25H,7,9-11,14H2,1H3,(H,26,29)
• InChIKey: GTXHQMHQCYILGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.200678
• LogD (pH = 7.4): 3.200678
• Log P: 3.200678
• 摩尔折射率: 113.7568 cm^3
• 极化性: 43.338326 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -6.26
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8