2-hydroxy-5-methoxy-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 400945
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CC=C)c(ccc(c1)OC)O
• Canonical SMILES: C=CCN(C(=O)c1cc(OC)ccc1O)Cc1ccccc1OC
• InChI: InChI=1S/C19H21NO4/c1-4-11-20(13-14-7-5-6-8-18(14)24-3)19(22)16-12-15(23-2)9-10-17(16)21/h4-10,12,21H,1,11,13H2,2-3H3
• InChIKey: XATFLOYZTQQDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-5-methoxy-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-2-hydroxy-5-methoxy-N-(2-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.599178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7577102
• LogD (pH = 7.4): 3.7316163
• Log P: 3.7580533
• 摩尔折射率: 93.6124 cm^3
• 极化性: 35.5158 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.43
• LOG S: -3.94
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7