3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 375005
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-13-16(14(2)25-21-13)5-6-17(23)20-12-15-4-3-7-19-18(15)22-8-10-24-11-9-22/h3-4,7H,5-6,8-12H2,1-2H3,(H,20,23)
• InChIKey: FCDCTRVYUGPFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.935185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4928561
• LogD (pH = 7.4): 1.1365875
• Log P: 1.1585747
• 摩尔折射率: 96.141 cm^3
• 极化性: 35.608204 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.49
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6