N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide

• ChemBase编号: 666307
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)Cc1ccncc1
• Canonical SMILES: OCCN(C(=O)Cc1ccncc1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H22N2O3/c1-2-23-17-5-3-4-16(12-17)14-20(10-11-21)18(22)13-15-6-8-19-9-7-15/h3-9,12,21H,2,10-11,13-14H2,1H3
• InChIKey: XKIHCSZRXAFQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1539153
• LogD (pH = 7.4): 1.2655548
• Log P: 1.267239
• 摩尔折射率: 88.941 cm^3
• 极化性: 34.411358 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8