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

• ChemBase编号: 657671
• 分子式: C21H18ClFN2O2
• 平均质量: 384.8312232
• 单一同位素质量: 384.10408373
• SMILES: c1(C(=O)N(C)C)c(c2cc(c(OCc3ccc(F)cc3)cc2)Cl)nccc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1Cl)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C21H18ClFN2O2/c1-25(2)21(26)17-4-3-11-24-20(17)15-7-10-19(18(22)12-15)27-13-14-5-8-16(23)9-6-14/h3-12H,13H2,1-2H3
• InChIKey: ICFXHJDVVBMNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-chloro-4-[(4-fluorophenyl)methoxy]phenyl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-chloro-4-[(4-fluorophenyl)methoxy]phenyl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-{3-chloro-4-[(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): 4.3969398
• LogD (pH = 7.4): 4.400149
• Log P: 4.40019
• 摩尔折射率: 103.6341 cm^3
• 极化性: 40.539284 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: 2.91
• LOG S: -4.49
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5