4-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 338921
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(CNC(=O)CCCNC(=O)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1F)CCCNC(=O)C
• InChI: InChI=1S/C18H20FN3O3/c1-13(23)20-10-5-9-17(24)22-12-14-6-4-11-21-18(14)25-16-8-3-2-7-15(16)19/h2-4,6-8,11H,5,9-10,12H2,1H3,(H,20,23)(H,22,24)
• InChIKey: PQKHRTSFDFHCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: 4-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide
• 别名: 4-(acetylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.290115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3579711
• LogD (pH = 7.4): 1.3580251
• Log P: 1.3580258
• 摩尔折射率: 90.8469 cm^3
• 极化性: 34.768375 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.18
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8