ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylate

• ChemBase ID: 468791
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(C(=O)OCC)cc(c2cc3c(OCCO3)cc2)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15NO4/c1-2-19-16(18)13-7-12(9-17-10-13)11-3-4-14-15(8-11)21-6-5-20-14/h3-4,7-10H,2,5-6H2,1H3
• InChIKey: GJIYCWJNBZFSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylate
• Synonyms: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2753096
• LogD (pH = 7.4): 2.2762048
• Log P: 2.2762163
• Molar Refractivity: 76.7686 cm^3
• Polarizability: 30.944036 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -3.66
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4