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

• ChemBase编号: 660512
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(c(CNC(=O)C(OC)(C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: COC(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C17H18F2N2O3/c1-17(2,23-3)16(22)21-10-11-5-4-8-20-15(11)24-14-7-6-12(18)9-13(14)19/h4-9H,10H2,1-3H3,(H,21,22)
• InChIKey: LPYFWLGLEGGRRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.005735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9076905
• LogD (pH = 7.4): 2.9077353
• Log P: 2.9077456
• 摩尔折射率: 84.466 cm^3
• 极化性: 32.134106 Å^3
• 极化表面积: 60.45 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: 1.8
• LOG S: -3.19
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6