3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(1H-indol-1-yl)propan-2-yl]propanamide

• ChemBase编号: 473250
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c2nnc(o2)CCC(=O)NC(Cn2ccc3c2cccc3)C)c(oc(c1)C)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H24N4O3/c1-14(13-26-11-10-17-6-4-5-7-19(17)26)23-20(27)8-9-21-24-25-22(29-21)18-12-15(2)28-16(18)3/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,23,27)
• InChIKey: FLHVNOWIDNMJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(1H-indol-1-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(indol-1-yl)propan-2-yl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-indol-1-yl)-1-methylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.146006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.424219
• LogD (pH = 7.4): 2.424219
• Log P: 2.424219
• 摩尔折射率: 121.4419 cm^3
• 极化性: 43.172413 Å^3
• 极化表面积: 86.09 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: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.92
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 7