N-(1H-indol-4-ylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 742935
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H18N4O3/c1-13-5-6-15(11-22-13)26-12-16-9-19(24-27-16)20(25)23-10-14-3-2-4-18-17(14)7-8-21-18/h2-9,11,21H,10,12H2,1H3,(H,23,25)
• InChIKey: MVUNSFSTZYRYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.122189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8129814
• LogD (pH = 7.4): 2.0182495
• Log P: 2.0216937
• 摩尔折射率: 100.1901 cm^3
• 极化性: 38.76117 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6