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

• ChemBase编号: 555163
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c1-28-19-9-5-2-6-15(19)13-24-20(27)10-11-21-25-26-22(29-21)12-16-14-23-18-8-4-3-7-17(16)18/h2-9,14,23H,10-13H2,1H3,(H,24,27)
• InChIKey: POTMZLAQLJANDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9423149
• LogD (pH = 7.4): 1.9423149
• Log P: 1.9423149
• 摩尔折射率: 110.3614 cm^3
• 极化性: 42.671513 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -5.09
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7