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

• ChemBase编号: 313807
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1c2c(ncc1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1ccnc2c1cccc2
• InChI: InChI=1S/C21H18N4O3/c1-14-6-7-16(12-23-14)27-13-17-10-20(25-28-17)21(26)24-11-15-8-9-22-19-5-3-2-4-18(15)19/h2-10,12H,11,13H2,1H3,(H,24,26)
• InChIKey: MQIZGUQVZVCBIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.109726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.840231
• LogD (pH = 7.4): 2.0767274
• Log P: 2.0805864
• 摩尔折射率: 103.0249 cm^3
• 极化性: 40.17237 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.24
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6