3-(4-hydroxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase编号: 523190
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)NCCNc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C20H19N3O2/c24-19-8-6-15(7-9-19)16-3-1-4-17(13-16)20(25)23-12-11-22-18-5-2-10-21-14-18/h1-10,13-14,22,24H,11-12H2,(H,23,25)
• InChIKey: FRKJGBSXMAWKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• 别名: 4'-hydroxy-N-[2-(pyridin-3-ylamino)ethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1715686
• LogD (pH = 7.4): 2.4411795
• Log P: 2.4480488
• 摩尔折射率: 99.2761 cm^3
• 极化性: 38.245083 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.31
• LOG S: -3.88
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6