4-hydroxy-3-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide

• ChemBase ID: 559539
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(c1cc(c(cc1)O)C)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c1-14-12-16(6-7-18(14)22)19(23)20-9-11-21-10-8-15-4-2-3-5-17(15)13-21/h2-7,12,22H,8-11,13H2,1H3,(H,20,23)
• InChIKey: PEEUZTUSBSQHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-hydroxy-3-methylbenzamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-4-hydroxy-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.868459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95536613
• LogD (pH = 7.4): 2.6143034
• Log P: 2.8382444
• Molar Refractivity: 92.9965 cm^3
• Polarizability: 35.049576 Å^3
• Polar Surface Area: 52.57 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: 2.63
• LOG S: -3.13
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4