N-[(3-ethoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 480987
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CC=C)COc1c(O)cccc1
• Canonical SMILES: C=CCN(C(=O)COc1ccccc1O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H23NO4/c1-3-12-21(14-16-8-7-9-17(13-16)24-4-2)20(23)15-25-19-11-6-5-10-18(19)22/h3,5-11,13,22H,1,4,12,14-15H2,2H3
• InChIKey: WCPLIXRUBFKKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(3-ethoxybenzyl)-2-(2-hydroxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.925737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2852454
• LogD (pH = 7.4): 3.2839777
• Log P: 3.2852616
• 摩尔折射率: 97.1894 cm^3
• 极化性: 37.575356 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.63
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9