3-ethoxy-N-[3-(2-hydroxyphenyl)propyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 431366
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(c1cc(c(cc1)OCC=C)OCC)NCCCc1c(O)cccc1
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NCCCc1ccccc1O
• InChI: InChI=1S/C21H25NO4/c1-3-14-26-19-12-11-17(15-20(19)25-4-2)21(24)22-13-7-9-16-8-5-6-10-18(16)23/h3,5-6,8,10-12,15,23H,1,4,7,9,13-14H2,2H3,(H,22,24)
• InChIKey: FHTJXLZERMGVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-[3-(2-hydroxyphenyl)propyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-[3-(2-hydroxyphenyl)propyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-[3-(2-hydroxyphenyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.370035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9743567
• LogD (pH = 7.4): 3.9698143
• Log P: 3.974415
• 摩尔折射率: 102.8203 cm^3
• 极化性: 39.199512 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.46
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 10