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

• ChemBase编号: 447174
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H17F2N3O2/c1-21(2)10-15(22)20-9-11-4-3-7-19-16(11)23-12-5-6-13(17)14(18)8-12/h3-8H,9-10H2,1-2H3,(H,20,22)
• InChIKey: CQXWKECDRLLMOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.401919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.020816727
• LogD (pH = 7.4): 1.6170378
• Log P: 1.9718355
• 摩尔折射率: 82.2344 cm^3
• 极化性: 31.093515 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: 2.04
• LOG S: -2.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5