2-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 589243
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C(=O)(NC(C)C)c1cc(c2cc(cc(c2)F)OCC(C)C)ncc1
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1nccc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C19H23FN2O2/c1-12(2)11-24-17-8-15(7-16(20)10-17)18-9-14(5-6-21-18)19(23)22-13(3)4/h5-10,12-13H,11H2,1-4H3,(H,22,23)
• InChIKey: KWIBYSQLPDENBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-(3-fluoro-5-isobutoxyphenyl)-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.533622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.865197
• LogD (pH = 7.4): 3.8656762
• Log P: 3.8656824
• 摩尔折射率: 92.2316 cm^3
• 极化性: 36.42759 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.63
• LOG S: -4.71
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6