N-{2-[2-(1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(4-methylphenyl)propanamide

• ChemBase ID: 707933
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(=O)Cn2cncc2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)Cn1cncc1)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H26N4O2/c1-18-2-4-19(5-3-18)6-9-23(29)26-22-8-7-20-10-12-28(15-21(20)14-22)24(30)16-27-13-11-25-17-27/h2-5,7-8,11,13-14,17H,6,9-10,12,15-16H2,1H3,(H,26,29)
• InChIKey: IBQMYFULIWNYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1H-imidazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(4-methylphenyl)propanamide
• IUPAC Traditional name: N-{2-[2-(imidazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-(4-methylphenyl)propanamide
• Synonyms: N-[2-(1H-imidazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4674366
• LogD (pH = 7.4): 2.9318697
• Log P: 2.9912465
• Molar Refractivity: 118.759 cm^3
• Polarizability: 44.49532 Å^3
• Polar Surface Area: 67.23 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: 2.9
• LOG S: -4.61
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6