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

• ChemBase编号: 570418
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(c2c1cccc2)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-23-12-16(15-10-6-7-11-17(15)23)20(25)24(2)13-18-21-19(22-26-18)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3
• InChIKey: LVKHJQFRYAYISH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6448348
• LogD (pH = 7.4): 3.6448348
• Log P: 3.6448348
• 摩尔折射率: 110.8798 cm^3
• 极化性: 38.799446 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4