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

• ChemBase编号: 372619
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: c1(c(CNC(=O)C(=O)CC(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(CC(=O)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H18F2N2O3/c1-11(2)8-16(23)17(24)22-10-12-4-3-7-21-18(12)25-13-5-6-14(19)15(20)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,22,24)
• InChIKey: HDUFNPRUZCYTMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.801613
• LogD (pH = 7.4): 3.801496
• Log P: 3.8016803
• 摩尔折射率: 87.9279 cm^3
• 极化性: 33.350822 Å^3
• 极化表面积: 68.29 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: 1
• Log P: 2.62
• LOG S: -3.98
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7