2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]propanamide

• ChemBase ID: 358724
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c12c(c3ccc(OC(C(=O)N)C)cc3)cccc1CNCC2
• Canonical SMILES: NC(=O)C(Oc1ccc(cc1)c1cccc2c1CCNC2)C
• InChI: InChI=1S/C18H20N2O2/c1-12(18(19)21)22-15-7-5-13(6-8-15)16-4-2-3-14-11-20-10-9-17(14)16/h2-8,12,20H,9-11H2,1H3,(H2,19,21)
• InChIKey: ZGLSKVQDUUBCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]propanamide
• IUPAC Traditional name: 2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]propanamide
• Synonyms: 2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.03
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.862751
• LogD (pH = 7.4): 0.27847907
• Log P: 2.3008423
• Molar Refractivity: 86.6157 cm^3
• Polarizability: 34.95274 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.5867815
• H Acceptors: 3