N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-fluoropyridine-3-carboxamide

• ChemBase编号: 508393
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2cc(F)cnc2)cccn1
• Canonical SMILES: Fc1cncc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H18FN3O2/c1-13-5-3-6-14(2)18(13)26-20-15(7-4-8-23-20)11-24-19(25)16-9-17(21)12-22-10-16/h3-10,12H,11H2,1-2H3,(H,24,25)
• InChIKey: IPVRUVBMNIUWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-fluoropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-fluoropyridine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-fluoronicotinamide

理论计算性质

JChem

• Acid pKa: 13.084244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6008968
• LogD (pH = 7.4): 3.6009781
• Log P: 3.6009798
• 摩尔折射率: 97.185 cm^3
• 极化性: 36.327175 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.72
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5