2-[3-fluoro-5-(propan-2-yloxy)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 750349
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(C(=O)N(C)C)c(c2cc(cc(c2)F)OC(C)C)nccc1
• Canonical SMILES: CC(Oc1cc(F)cc(c1)c1ncccc1C(=O)N(C)C)C
• InChI: InChI=1S/C17H19FN2O2/c1-11(2)22-14-9-12(8-13(18)10-14)16-15(6-5-7-19-16)17(21)20(3)4/h5-11H,1-4H3
• InChIKey: IFTHDLADUFLHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-5-(propan-2-yloxy)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(3-fluoro-5-isopropoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(3-fluoro-5-isopropoxyphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.843226
• LogD (pH = 7.4): 2.845032
• Log P: 2.845055
• 摩尔折射率: 83.3841 cm^3
• 极化性: 32.748425 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.76
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4