N-[(4-hydroxyphenyl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 697014
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: C(=O)(NCc1ccc(cc1)O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C18H19NO3/c1-13(2)12-22-17-9-5-15(6-10-17)18(21)19-11-14-3-7-16(20)8-4-14/h3-10,20H,1,11-12H2,2H3,(H,19,21)
• InChIKey: RJHPGDWWQZXUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(4-hydroxybenzyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 9.48907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2853653
• LogD (pH = 7.4): 3.281907
• Log P: 3.2854097
• 摩尔折射率: 86.5345 cm^3
• 极化性: 32.995255 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.81
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6