N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 595923
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OCC(=C)C)C)c1ccon1
• InChI: InChI=1S/C17H20N2O3/c1-12(2)11-21-15-7-5-14(6-8-15)17(20)19(4)13(3)16-9-10-22-18-16/h5-10,13H,1,11H2,2-4H3
• InChIKey: WSUWFXCAZVTVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8274326
• LogD (pH = 7.4): 2.8274326
• Log P: 2.8274326
• 摩尔折射率: 84.864 cm^3
• 极化性: 32.063118 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6