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

• ChemBase编号: 779542
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C17H17N3O4/c1-12-3-4-14(8-18-12)23-11-15-7-16(19-24-15)17(21)20(2)9-13-5-6-22-10-13/h3-8,10H,9,11H2,1-2H3
• InChIKey: WSQOGYXISZLESP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0781411
• LogD (pH = 7.4): 1.2834164
• Log P: 1.2868533
• 摩尔折射率: 86.5137 cm^3
• 极化性: 32.34008 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 0.21
• LOG S: -3.08
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6