3-(3-fluorophenyl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 574093
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: C(=O)(NCC(c1cnccc1)O)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C20H17FN2O2/c21-18-8-2-5-15(11-18)14-4-1-6-16(10-14)20(25)23-13-19(24)17-7-3-9-22-12-17/h1-12,19,24H,13H2,(H,23,25)
• InChIKey: DJNIVAAGLGRAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[2-hydroxy-2-(pyridin-3-yl)ethyl]benzamide
• 别名: 3'-fluoro-N-(2-hydroxy-2-pyridin-3-ylethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6575382
• LogD (pH = 7.4): 2.713185
• Log P: 2.7139552
• 摩尔折射率: 93.8039 cm^3
• 极化性: 36.744568 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.44
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5