methyl 2-({[2-(difluoromethoxy)phenyl]methyl}amino)pyridine-4-carboxylate

• ChemBase编号: 777814
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: C(=O)(c1cc(ncc1)NCc1c(OC(F)F)cccc1)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)NCc1ccccc1OC(F)F
• InChI: InChI=1S/C15H14F2N2O3/c1-21-14(20)10-6-7-18-13(8-10)19-9-11-4-2-3-5-12(11)22-15(16)17/h2-8,15H,9H2,1H3,(H,18,19)
• InChIKey: CNZWOEJHHNFAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[2-(difluoromethoxy)phenyl]methyl}amino)pyridine-4-carboxylate
• IUPAC传统名: methyl 2-({[2-(difluoromethoxy)phenyl]methyl}amino)pyridine-4-carboxylate
• 别名: methyl 2-{[2-(difluoromethoxy)benzyl]amino}isonicotinate

理论计算性质

JChem

• Acid pKa: 18.806322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2341409
• LogD (pH = 7.4): 3.3186464
• Log P: 3.3198462
• 摩尔折射率: 77.5184 cm^3
• 极化性: 28.477612 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: 3.14
• LOG S: -4.13
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7