N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 644002
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C(=O)(NCc1cc(c(cc1)O)OC)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: COc1cc(CNC(=O)c2cccc(c2)OCC(=C)C)ccc1O
• InChI: InChI=1S/C19H21NO4/c1-13(2)12-24-16-6-4-5-15(10-16)19(22)20-11-14-7-8-17(21)18(9-14)23-3/h4-10,21H,1,11-12H2,2-3H3,(H,20,22)
• InChIKey: XNSCQMKENLEBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(4-hydroxy-3-methoxybenzyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 9.928674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1277223
• LogD (pH = 7.4): 3.1264632
• Log P: 3.1277385
• 摩尔折射率: 92.9977 cm^3
• 极化性: 35.515377 Å^3
• 极化表面积: 67.79 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: 2
• Log P: 3.39
• LOG S: -4.48
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7