N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide

• ChemBase ID: 493611
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)c2c(nccc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1cccn2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N2O3/c23-20(16-5-3-7-17-15(16)6-4-11-21-17)22-12-10-14-13-24-18-8-1-2-9-19(18)25-14/h1-9,11,14H,10,12-13H2,(H,22,23)
• InChIKey: ITFZQRGXLORUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.403156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6384275
• LogD (pH = 7.4): 2.6397798
• Log P: 2.639797
• Molar Refractivity: 93.5364 cm^3
• Polarizability: 37.36763 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.89
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4