N-(2-cyclopentanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(4-methylphenyl)propanamide

• ChemBase ID: 734926
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1(C(=O)C2CCCC2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C1CCCC1)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O2/c1-18-6-8-19(9-7-18)10-13-24(28)26-23-12-11-20-14-15-27(17-22(20)16-23)25(29)21-4-2-3-5-21/h6-9,11-12,16,21H,2-5,10,13-15,17H2,1H3,(H,26,28)
• InChIKey: ULBILSRSIRQCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8803988
• LogD (pH = 7.4): 4.880399
• Log P: 4.880399
• Molar Refractivity: 118.0098 cm^3
• Polarizability: 44.734566 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -6.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5