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

• ChemBase编号: 378083
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1(c(CNC(=O)CNC(=O)N)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1F)CNC(=O)N
• InChI: InChI=1S/C15H15FN4O3/c16-11-5-1-2-6-12(11)23-14-10(4-3-7-18-14)8-19-13(21)9-20-15(17)22/h1-7H,8-9H2,(H,19,21)(H3,17,20,22)
• InChIKey: WLDCWCFNSTXKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.49875164
• LogD (pH = 7.4): 0.49880534
• Log P: 0.4988063
• 摩尔折射率: 80.0692 cm^3
• 极化性: 30.439152 Å^3
• 极化表面积: 106.34 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: 3
• Log P: -0.28
• LOG S: -2.59
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 6