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

• ChemBase编号: 638545
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(CNC(=O)C(NC(=O)C)CCC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CCCC(C(=O)NCc1cccnc1Oc1ccccc1F)NC(=O)C
• InChI: InChI=1S/C19H22FN3O3/c1-3-7-16(23-13(2)24)18(25)22-12-14-8-6-11-21-19(14)26-17-10-5-4-9-15(17)20/h4-6,8-11,16H,3,7,12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: ZYINEISTJNLVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pentanamide
• IUPAC传统名: 2-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pentanamide
• 别名: N~2~-acetyl-N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}norvalinamide

理论计算性质

JChem

• Acid pKa: 11.848374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3681524
• LogD (pH = 7.4): 2.3681927
• Log P: 2.3682072
• 摩尔折射率: 95.0114 cm^3
• 极化性: 36.600964 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: 1.68
• LOG S: -3.25
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8