ethyl 5-(2,4-dimethoxyphenyl)pyridine-3-carboxylate

• ChemBase ID: 486628
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(C(=O)OCC)cc(c2c(cc(cc2)OC)OC)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C16H17NO4/c1-4-21-16(18)12-7-11(9-17-10-12)14-6-5-13(19-2)8-15(14)20-3/h5-10H,4H2,1-3H3
• InChIKey: UEKZBLINXUYZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2,4-dimethoxyphenyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2,4-dimethoxyphenyl)pyridine-3-carboxylate
• Synonyms: ethyl 5-(2,4-dimethoxyphenyl)nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.447053
• LogD (pH = 7.4): 2.4477324
• Log P: 2.447741
• Molar Refractivity: 78.7376 cm^3
• Polarizability: 31.67498 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -3.63
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 6