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

• ChemBase编号: 753409
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H26N4O4/c1-14-4-5-15(11-20-14)26-12-16-10-17(22-27-16)18(24)21-13-19(2,3)23-6-8-25-9-7-23/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,21,24)
• InChIKey: JEGXIHVOIQDRQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3314442
• LogD (pH = 7.4): 0.6627564
• Log P: 0.6957544
• 摩尔折射率: 100.6416 cm^3
• 极化性: 38.403744 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.92
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7