2-[(dimethylcarbamoyl)amino]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 716711
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: C(=O)(NCC(=O)NCc1c(Oc2c(F)cccc2)nccc1)N(C)C
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1F)CNC(=O)N(C)C
• InChI: InChI=1S/C17H19FN4O3/c1-22(2)17(24)21-11-15(23)20-10-12-6-5-9-19-16(12)25-14-8-4-3-7-13(14)18/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ORFVKLNIQWQQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.646921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94610375
• LogD (pH = 7.4): 0.9461575
• Log P: 0.9461584
• 摩尔折射率: 89.8626 cm^3
• 极化性: 34.09334 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.36
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6