N-[(2-ethoxyphenyl)methyl]-2,6-dihydroxy-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 828714
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(O)cccc1O)Cc1ccccc1OCC
• InChI: InChI=1S/C19H21NO4/c1-3-12-20(13-14-8-5-6-11-17(14)24-4-2)19(23)18-15(21)9-7-10-16(18)22/h3,5-11,21-22H,1,4,12-13H2,2H3
• InChIKey: RAFMXQIREWMVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-2,6-dihydroxy-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-2,6-dihydroxy-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-2,6-dihydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.016224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6176558
• LogD (pH = 7.4): 4.524642
• Log P: 4.618967
• 摩尔折射率: 93.8787 cm^3
• 极化性: 35.447144 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 3.39
• LOG S: -3.9
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7