N-(2-methylprop-2-en-1-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 482875
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C13H19N3O3/c1-10(2)8-14-13(17)12-7-11(19-15-12)9-16-3-5-18-6-4-16/h7H,1,3-6,8-9H2,2H3,(H,14,17)
• InChIKey: VRPALYBYKWFKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-methylprop-2-en-1-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-methyl-2-propen-1-yl)-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.220105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24459118
• LogD (pH = 7.4): 0.41283235
• Log P: 0.41546643
• 摩尔折射率: 72.0425 cm^3
• 极化性: 27.018642 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.51
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5