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

• ChemBase编号: 649261
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H20N4O3/c1-24(13-19-22-20(23-28-19)14-7-5-4-6-8-14)21(26)18-11-15-9-10-16(27-3)12-17(15)25(18)2/h4-12H,13H2,1-3H3
• InChIKey: MDXDULDFWZKBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,1-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-N,1-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]indole-2-carboxamide
• 别名: 6-methoxy-N,1-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3243783
• LogD (pH = 7.4): 3.3243783
• Log P: 3.3243783
• 摩尔折射率: 117.2205 cm^3
• 极化性: 41.307793 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5