N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(dimethylamino)acetamide

• ChemBase编号: 450010
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(c(Oc2c(CNC(=O)CN(C)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C17H19F2N3O2/c1-11-6-7-13(16(19)15(11)18)24-17-12(5-4-8-20-17)9-21-14(23)10-22(2)3/h4-8H,9-10H2,1-3H3,(H,21,23)
• InChIKey: VKAOOVOUIAYJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(dimethylamino)acetamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(dimethylamino)acetamide
• 别名: N~1~-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.536554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4926143
• LogD (pH = 7.4): 2.1304734
• Log P: 2.485257
• 摩尔折射率: 87.2756 cm^3
• 极化性: 32.849426 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.34
• LOG S: -3.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5