methyl 2-{[(5-fluoro-2-methoxyphenyl)methyl]amino}pyridine-4-carboxylate

• ChemBase编号: 407627
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: c1(c(ccc(c1)F)OC)CNc1nccc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1ccnc(c1)NCc1cc(F)ccc1OC
• InChI: InChI=1S/C15H15FN2O3/c1-20-13-4-3-12(16)7-11(13)9-18-14-8-10(5-6-17-14)15(19)21-2/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: LKVBOXOJOUOOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(5-fluoro-2-methoxyphenyl)methyl]amino}pyridine-4-carboxylate
• IUPAC传统名: methyl 2-{[(5-fluoro-2-methoxyphenyl)methyl]amino}pyridine-4-carboxylate
• 别名: methyl 2-[(5-fluoro-2-methoxybenzyl)amino]isonicotinate

理论计算性质

JChem

• Acid pKa: 18.799732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4500873
• LogD (pH = 7.4): 2.53459
• Log P: 2.5357897
• 摩尔折射率: 77.7259 cm^3
• 极化性: 28.652227 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: 2.97
• LOG S: -3.86
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6