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

• ChemBase编号: 496542
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCCCCN1CCOCC1
• InChI: InChI=1S/C20H28N4O4/c1-16-5-6-17(14-22-16)27-15-18-13-19(23-28-18)20(25)21-7-3-2-4-8-24-9-11-26-12-10-24/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,21,25)
• InChIKey: RDQUIZYGIQHVPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.5

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 12.180532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3917376
• LogD (pH = 7.4): 0.5252884
• Log P: 1.0204937
• 摩尔折射率: 105.6956 cm^3
• 极化性: 40.237026 Å^3
• 极化表面积: 89.72 Å^2