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

• ChemBase编号: 355898
• 分子式: C18H20F2N2O3
• 平均质量: 350.3598064
• 单一同位素质量: 350.14419895
• SMILES: c1(c(CNC(=O)C(OC(C)C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CC(OC(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)C)C
• InChI: InChI=1S/C18H20F2N2O3/c1-11(2)24-12(3)17(23)22-10-13-5-4-8-21-18(13)25-16-7-6-14(19)9-15(16)20/h4-9,11-12H,10H2,1-3H3,(H,22,23)
• InChIKey: BBRPGPQWRSCXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2483077
• LogD (pH = 7.4): 3.248356
• Log P: 3.2483628
• 摩尔折射率: 88.9201 cm^3
• 极化性: 33.959488 Å^3
• 极化表面积: 60.45 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: 2.33
• LOG S: -3.75
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7