3-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 430448
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1=C(CC(O1)CNC(=O)c1cc(OCC(=C)C)ccc1)C(C)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C18H24N2O3/c1-12(2)11-22-15-7-5-6-14(8-15)18(21)19-10-16-9-17(13(3)4)20-23-16/h5-8,13,16H,1,9-11H2,2-4H3,(H,19,21)
• InChIKey: CDPMQZGJXAUGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.563221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.423972
• LogD (pH = 7.4): 3.4282732
• Log P: 3.4283283
• 摩尔折射率: 89.4827 cm^3
• 极化性: 34.542797 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.36
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7