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

• ChemBase ID: 542988
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(=O)C2OCCC2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C1CCCO1)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O3/c1-17-4-6-18(7-5-17)8-11-23(27)25-21-10-9-19-12-13-26(16-20(19)15-21)24(28)22-3-2-14-29-22/h4-7,9-10,15,22H,2-3,8,11-14,16H2,1H3,(H,25,27)
• InChIKey: UJGLJZZEYFIKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.655098
• LogD (pH = 7.4): 3.6550977
• Log P: 3.655098
• Molar Refractivity: 115.1483 cm^3
• Polarizability: 43.575394 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -5.24
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5