3-(dimethylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 789848
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(c(CNC(=O)C(CN(C)C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN(CC(C(=O)NCc1cccnc1Oc1ccccc1F)C)C
• InChI: InChI=1S/C18H22FN3O2/c1-13(12-22(2)3)17(23)21-11-14-7-6-10-20-18(14)24-16-9-5-4-8-15(16)19/h4-10,13H,11-12H2,1-3H3,(H,21,23)
• InChIKey: WDQLWDJDMWKCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide
• IUPAC传统名: 3-(dimethylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide
• 别名: 3-(dimethylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.445381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74839586
• LogD (pH = 7.4): 0.6116481
• Log P: 2.6091325
• 摩尔折射率: 91.2919 cm^3
• 极化性: 35.042892 Å^3
• 极化表面积: 54.46 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: 1.43
• LOG S: -2.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7