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

• ChemBase编号: 784279
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(CNC(=O)C(CCC)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CCCC(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H20F2N2O2/c1-3-5-12(2)17(23)22-11-13-6-4-9-21-18(13)24-16-8-7-14(19)10-15(16)20/h4,6-10,12H,3,5,11H2,1-2H3,(H,22,23)
• InChIKey: NKQUFECKRIYCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.212941
• LogD (pH = 7.4): 4.2129955
• Log P: 4.2129965
• 摩尔折射率: 87.2088 cm^3
• 极化性: 33.223385 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: 3.19
• LOG S: -4.36
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7