N-methyl-2-(1-methyl-1H-indol-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 537120
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)Cc1cn(c2c1cccc2)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-24-13-16(18-7-3-4-8-20(18)24)10-21(26)25(2)14-17-11-19(23-27-17)15-6-5-9-22-12-15/h3-9,11-13H,10,14H2,1-2H3
• InChIKey: ILKVJJZFQISUIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.38225
• LogD (pH = 7.4): 2.3980584
• Log P: 2.3982646
• 摩尔折射率: 103.5038 cm^3
• 极化性: 41.523163 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.27
• LOG S: -2.91
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5