2-[3-(isoquinolin-5-yl)phenoxy]propanamide

• ChemBase ID: 557459
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c2cc(OC(C(=O)N)C)ccc2)c2c(cncc2)ccc1
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H16N2O2/c1-12(18(19)21)22-15-6-2-4-13(10-15)16-7-3-5-14-11-20-9-8-17(14)16/h2-12H,1H3,(H2,19,21)
• InChIKey: LQXPNQLLDUYYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(isoquinolin-5-yl)phenoxy]propanamide
• IUPAC Traditional name: 2-[3-(isoquinolin-5-yl)phenoxy]propanamide
• Synonyms: 2-(3-isoquinolin-5-ylphenoxy)propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.3891737
• LogD (pH = 7.4): 2.4731953
• Log P: 2.474409
• Molar Refractivity: 84.3514 cm^3
• Polarizability: 35.37947 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.713783
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.43
• LOG S: -3.41
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3