2-chloro-N-[2-(cyclopent-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 817924
• Molecular Formular: C22H21ClN2O2
• Molecular Mass: 380.86734
• Monoisotopic Mass: 380.1291556
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)C1=CCCC1
• InChI: InChI=1S/C22H21ClN2O2/c23-20-8-4-3-7-19(20)21(26)24-18-10-9-15-11-12-25(14-17(15)13-18)22(27)16-5-1-2-6-16/h3-5,7-10,13H,1-2,6,11-12,14H2,(H,24,26)
• InChIKey: LNVZDKFFNMCJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(cyclopent-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(cyclopent-1-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(1-cyclopenten-1-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.396675
• LogD (pH = 7.4): 4.3966756
• Log P: 4.396676
• Molar Refractivity: 109.9969 cm^3
• Polarizability: 40.893383 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -6.35
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3