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

• ChemBase编号: 821966
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCc1nnc(o1)c1ccccc1)c(n2C)C
• InChI: InChI=1S/C21H20N4O3/c1-13-19(16-11-15(27-3)9-10-17(16)25(13)2)20(26)22-12-18-23-24-21(28-18)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,22,26)
• InChIKey: LJYZJSHPMSMNFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.181232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2157397
• LogD (pH = 7.4): 2.2157397
• Log P: 2.2157397
• 摩尔折射率: 117.596 cm^3
• 极化性: 41.230602 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5