N-(butan-2-yl)-4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 684024
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: C(=O)(N(Cc1cnccc1)C(CC)C)c1cc(c(cc1)F)O
• Canonical SMILES: CCC(N(C(=O)c1ccc(c(c1)O)F)Cc1cccnc1)C
• InChI: InChI=1S/C17H19FN2O2/c1-3-12(2)20(11-13-5-4-8-19-10-13)17(22)14-6-7-15(18)16(21)9-14/h4-10,12,21H,3,11H2,1-2H3
• InChIKey: NKTQUPMMKXGXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-4-fluoro-3-hydroxy-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.7505736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8384135
• LogD (pH = 7.4): 2.7533336
• Log P: 2.913081
• 摩尔折射率: 83.2742 cm^3
• 极化性: 31.33398 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.61
• LOG S: -1.75
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5