6-[4-(benzyloxy)-3-fluorophenyl]-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 337835
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: n1c(C(=O)N(C)C)cccc1c1cc(c(OCc2ccccc2)cc1)F
• Canonical SMILES: O=C(c1cccc(n1)c1ccc(c(c1)F)OCc1ccccc1)N(C)C
• InChI: InChI=1S/C21H19FN2O2/c1-24(2)21(25)19-10-6-9-18(23-19)16-11-12-20(17(22)13-16)26-14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3
• InChIKey: ITVZDXGVHCDTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(benzyloxy)-3-fluorophenyl]-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-[4-(benzyloxy)-3-fluorophenyl]-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-[4-(benzyloxy)-3-fluorophenyl]-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.181992
• LogD (pH = 7.4): 4.1819954
• Log P: 4.1819954
• 摩尔折射率: 98.4573 cm^3
• 极化性: 38.656384 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: 2.9
• LOG S: -4.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5