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

• ChemBase编号: 637523
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c1-14-3-4-15(12-20-14)25-13-16-11-17(21-26-16)18(23)19-5-2-6-22-7-9-24-10-8-22/h3-4,11-12H,2,5-10,13H2,1H3,(H,19,23)
• InChIKey: IYKPCIZXELUHNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5155364
• LogD (pH = 7.4): -0.052551154
• Log P: 0.058562428
• 摩尔折射率: 96.45 cm^3
• 极化性: 36.571617 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.72
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 8