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

• ChemBase编号: 607403
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(CNC(=O)CCC(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(CCC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H20F2N2O2/c1-12(2)5-8-17(23)22-11-13-4-3-9-21-18(13)24-14-6-7-15(19)16(20)10-14/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,22,23)
• InChIKey: FGAWFGJVXKHOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9569643
• LogD (pH = 7.4): 3.9570284
• Log P: 3.9570293
• 摩尔折射率: 87.1829 cm^3
• 极化性: 33.22121 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.4
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7