3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 610264
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(N(Cc1ncccc1)CCOC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)c1ccc(cc1)O)Cc1ccccn1
• InChI: InChI=1S/C22H22N2O3/c1-27-14-13-24(16-20-7-2-3-12-23-20)22(26)19-6-4-5-18(15-19)17-8-10-21(25)11-9-17/h2-12,15,25H,13-14,16H2,1H3
• InChIKey: KJVZCEZBOGUFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4'-hydroxy-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1385043
• LogD (pH = 7.4): 3.1544795
• Log P: 3.1561954
• 摩尔折射率: 105.0239 cm^3
• 极化性: 41.47316 Å^3
• 极化表面积: 62.66 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: 2.79
• LOG S: -2.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7