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

• ChemBase编号: 502510
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1oc(cc1CNC(=O)c1ccc(OCC(=C)C)cc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)9-18-10-16(21-24-18)11-20-19(22)15-5-7-17(8-6-15)23-12-14(3)4/h5-8,10,13H,3,9,11-12H2,1-2,4H3,(H,20,22)
• InChIKey: SQHJHNGOYXLCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.93

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.767626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4886627
• LogD (pH = 7.4): 3.488664
• Log P: 3.488664
• 摩尔折射率: 94.2967 cm^3
• 极化性: 35.66452 Å^3
• 极化表面积: 64.36 Å^2