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

• ChemBase ID: 763006
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(c2c(OC(C(=O)N)C)cccc2)c2c(CNCC2)ccc1
• Canonical SMILES: CC(C(=O)N)Oc1ccccc1c1cccc2c1CCNC2
• InChI: InChI=1S/C18H20N2O2/c1-12(18(19)21)22-17-8-3-2-6-16(17)15-7-4-5-13-11-20-10-9-14(13)15/h2-8,12,20H,9-11H2,1H3,(H2,19,21)
• InChIKey: AJYQXOVQEKERDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9052725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8583636
• LogD (pH = 7.4): 0.30263945
• Log P: 2.3008423
• Molar Refractivity: 86.6157 cm^3
• Polarizability: 34.95841 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -2.9
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4