N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 538767
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-13-7-14(2)22-19(8-13)18(15(3)25-22)10-21(27)24-12-17-9-20(26-28-17)16-5-4-6-23-11-16/h4-9,11,25H,10,12H2,1-3H3,(H,24,27)
• InChIKey: AARPQFRRHJMKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.702888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1613019
• LogD (pH = 7.4): 3.1771102
• Log P: 3.1773167
• 摩尔折射率: 108.9425 cm^3
• 极化性: 43.210167 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 1.84
• LOG S: -3.5
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5