2-(2-methyl-1H-indol-3-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 693840
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-13-16(15-9-5-6-10-17(15)22-13)11-18(25)21-12-19-23-24-20(26-19)14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3,(H,21,25)
• InChIKey: OATKCPBVWJLSOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.03099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1299005
• LogD (pH = 7.4): 2.1298995
• Log P: 2.1299005
• 摩尔折射率: 110.2875 cm^3
• 极化性: 39.013252 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5