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

• ChemBase编号: 507055
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c1(c(CNC(=O)CCNC(=O)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(cc1F)F)CCNC(=O)C
• InChI: InChI=1S/C17H17F2N3O3/c1-11(23)20-8-6-16(24)22-10-12-3-2-7-21-17(12)25-15-5-4-13(18)9-14(15)19/h2-5,7,9H,6,8,10H2,1H3,(H,20,23)(H,22,24)
• InChIKey: UDXCZGIRXRTQCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2120115
• LogD (pH = 7.4): 1.2120656
• Log P: 1.2120665
• 摩尔折射率: 86.3083 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -3.66
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7