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

• ChemBase编号: 835577
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H16N4O2/c1-23(19(24)16-11-14-9-5-6-10-15(14)20-16)12-17-21-18(22-25-17)13-7-3-2-4-8-13/h2-11,20H,12H2,1H3
• InChIKey: IULVJZVLKAPHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.19
• LOG S: -3.49
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.2848754
• LogD (pH = 7.4): 3.284871
• Log P: 3.2848754
• 摩尔折射率: 105.8606 cm^3
• 极化性: 37.037373 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.323003
• 质子受体: 3
• 质子供体: 1