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

• ChemBase编号: 540932
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H20N4O2/c1-3-16-17-6-4-5-7-18(17)23-20(16)21(26)25(2)13-15-12-19(24-27-15)14-8-10-22-11-9-14/h4-12,23H,3,13H2,1-2H3
• InChIKey: VIWMZDIFVIQFQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0676208
• LogD (pH = 7.4): 3.0723531
• Log P: 3.0724144
• 摩尔折射率: 104.0754 cm^3
• 极化性: 41.311695 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5