N-[1-(6-methylpyridin-2-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 429700
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1nc(ccc1)C)CC
• Canonical SMILES: CCC(c1cccc(n1)C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-3-15(16-6-4-5-13(2)19-16)20-18(23)17-11-14(25-21-17)12-22-7-9-24-10-8-22/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: CASRBXHSLABDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-2-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(6-methylpyridin-2-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(6-methylpyridin-2-yl)propyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.205871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0100687
• LogD (pH = 7.4): 1.2481809
• Log P: 1.2517847
• 摩尔折射率: 94.1407 cm^3
• 极化性: 35.860634 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.39
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6