(2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-acetamidopropanamide

• ChemBase编号: 832770
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c1(c(CNC(=O)[C@@H](NC(=O)C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C17H17F2N3O3/c1-10(22-11(2)23)16(24)21-9-12-4-3-7-20-17(12)25-15-6-5-13(18)8-14(15)19/h3-8,10H,9H2,1-2H3,(H,21,24)(H,22,23)/t10-/m0/s1
• InChIKey: LCBRYNIPXYPNAI-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-acetamidopropanamide
• IUPAC传统名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-acetamidopropanamide
• 别名: N~2~-acetyl-N~1~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-L-alaninamide

理论计算性质

JChem

• Acid pKa: 11.606692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5437627
• LogD (pH = 7.4): 1.5437934
• Log P: 1.543818
• 摩尔折射率: 86.1028 cm^3
• 极化性: 32.691883 Å^3
• 极化表面积: 80.32 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: 0.94
• LOG S: -2.55
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6