methyl 2-{[(2,3-difluoro-6-methoxyphenyl)methyl]amino}pyridine-4-carboxylate

• ChemBase编号: 536552
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c1(c(c(ccc1OC)F)F)CNc1nccc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1ccnc(c1)NCc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C15H14F2N2O3/c1-21-12-4-3-11(16)14(17)10(12)8-19-13-7-9(5-6-18-13)15(20)22-2/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: GTZFRDBEYFEQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2,3-difluoro-6-methoxyphenyl)methyl]amino}pyridine-4-carboxylate
• IUPAC传统名: methyl 2-{[(2,3-difluoro-6-methoxyphenyl)methyl]amino}pyridine-4-carboxylate
• 别名: methyl 2-[(2,3-difluoro-6-methoxybenzyl)amino]isonicotinate

理论计算性质

JChem

• Acid pKa: 18.606646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5929692
• LogD (pH = 7.4): 2.6772947
• Log P: 2.6784918
• 摩尔折射率: 77.9423 cm^3
• 极化性: 28.411713 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: 3.1
• LOG S: -4.09
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6