2-{3-[(4-fluorophenyl)methoxy]phenyl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 380041
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c1(C(=O)N(C)C)c(c2cc(OCc3ccc(F)cc3)ccc2)nccc1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C21H19FN2O2/c1-24(2)21(25)19-7-4-12-23-20(19)16-5-3-6-18(13-16)26-14-15-8-10-17(22)11-9-15/h3-13H,14H2,1-2H3
• InChIKey: JFBXBSDCMKXYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-fluorophenyl)methoxy]phenyl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-[(4-fluorophenyl)methoxy]phenyl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-{3-[(4-fluorobenzyl)oxy]phenyl}-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7937336
• LogD (pH = 7.4): 3.796115
• Log P: 3.7961452
• 摩尔折射率: 98.8293 cm^3
• 极化性: 38.655155 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5