N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 335028
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2c(F)cccc2)cccn1
• Canonical SMILES: O=C(c1ccccc1F)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H19FN2O2/c1-14-7-5-8-15(2)19(14)26-21-16(9-6-12-23-21)13-24-20(25)17-10-3-4-11-18(17)22/h3-12H,13H2,1-2H3,(H,24,25)
• InChIKey: VPFXRLRWCPSSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.89
• 极化表面积: 51.22 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.108136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8185873
• LogD (pH = 7.4): 4.8186507
• Log P: 4.818652
• 摩尔折射率: 99.3419 cm^3
• 极化性: 37.208984 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5