N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(2-fluorophenyl)acetamide

• ChemBase ID: 709148
• Molecular Formular: C24H25FN2O2
• Molecular Mass: 392.4659032
• Monoisotopic Mass: 392.19000627
• SMILES: N1(C(=O)C2=CCCCC2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)C1=CCCCC1
• InChI: InChI=1S/C24H25FN2O2/c25-22-9-5-4-8-19(22)15-23(28)26-21-11-10-17-12-13-27(16-20(17)14-21)24(29)18-6-2-1-3-7-18/h4-6,8-11,14H,1-3,7,12-13,15-16H2,(H,26,28)
• InChIKey: QNIFFAWZTYQTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-fluorophenyl)acetamide
• Synonyms: N-[2-(1-cyclohexen-1-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.360066
• LogD (pH = 7.4): 4.3600674
• Log P: 4.3600674
• Molar Refractivity: 114.0609 cm^3
• Polarizability: 42.368782 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -6.88
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4