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

• ChemBase编号: 678564
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(c(CNC(=O)C(C(C)C)O)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)O)C
• InChI: InChI=1S/C17H18F2N2O3/c1-10(2)15(22)16(23)21-9-11-4-3-7-20-17(11)24-14-6-5-12(18)8-13(14)19/h3-8,10,15,22H,9H2,1-2H3,(H,21,23)
• InChIKey: FVXYNKVPEJUOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-3-methylbutanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-3-methylbutanamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.055618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7192934
• LogD (pH = 7.4): 2.7193391
• Log P: 2.7193484
• 摩尔折射率: 83.9971 cm^3
• 极化性: 32.065777 Å^3
• 极化表面积: 71.45 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: 2.29
• LOG S: -3.61
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6