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

• ChemBase编号: 572433
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(cc(o1)CNC(=O)c1c(OCC(=C)C)cccc1)c1cnccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N3O3/c1-14(2)13-25-19-8-4-3-7-17(19)20(24)22-12-16-10-18(23-26-16)15-6-5-9-21-11-15/h3-11H,1,12-13H2,2H3,(H,22,24)
• InChIKey: JULBFZCMHOFQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.67291
• LogD (pH = 7.4): 2.6887186
• Log P: 2.6889248
• 摩尔折射率: 98.4804 cm^3
• 极化性: 38.43528 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7