1-methyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-6-carboxamide

• ChemBase编号: 411119
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)c1cc2n(ccc2cc1)C)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H17N5O2/c1-12(19-22-17(23-26-19)14-5-8-20-9-6-14)21-18(25)15-4-3-13-7-10-24(2)16(13)11-15/h3-12H,1-2H3,(H,21,25)
• InChIKey: WGAGGSAKOVTJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}indole-6-carboxamide
• 别名: 1-methyl-N-{1-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.579938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.699429
• LogD (pH = 7.4): 2.6999698
• Log P: 2.6999767
• 摩尔折射率: 108.3201 cm^3
• 极化性: 37.89223 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.84
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4