3,5-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 753025
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-12-8-9-16-15(10-12)13(2)18(22-16)19(25)21-11-17-23-24-20(26-17)14-6-4-3-5-7-14/h3-10,22H,11H2,1-2H3,(H,21,25)
• InChIKey: XJWFSZFAHZUPRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8970175
• LogD (pH = 7.4): 2.8970175
• Log P: 2.8970177
• 摩尔折射率: 111.0463 cm^3
• 极化性: 38.72525 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.47
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4