3-(4-methylphenyl)-N-[2-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 351639
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: N1(Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2)Cc1nccs1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)Cc1nccs1)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H25N3OS/c1-17-2-4-18(5-3-17)6-9-22(27)25-21-8-7-19-10-12-26(15-20(19)14-21)16-23-24-11-13-28-23/h2-5,7-8,11,13-14H,6,9-10,12,15-16H2,1H3,(H,25,27)
• InChIKey: IXRCWRCRIAJYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-N-[2-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-(4-methylphenyl)-N-[2-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(4-methylphenyl)-N-[2-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5910873
• LogD (pH = 7.4): 4.408922
• Log P: 4.441004
• Molar Refractivity: 116.2854 cm^3
• Polarizability: 43.859417 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -5.13
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6