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

• ChemBase ID: 316769
• Molecular Formular: C23H23ClN2O2
• Molecular Mass: 394.89392
• Monoisotopic Mass: 394.14480567
• SMILES: N1(C(=O)C2=CCCCC2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)C1=CCCCC1
• InChI: InChI=1S/C23H23ClN2O2/c24-21-9-5-4-8-20(21)22(27)25-19-11-10-16-12-13-26(15-18(16)14-19)23(28)17-6-2-1-3-7-17/h4-6,8-11,14H,1-3,7,12-13,15H2,(H,25,27)
• InChIKey: BISNONPEFYYSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(cyclohex-1-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(1-cyclohexen-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): 4.8412433
• LogD (pH = 7.4): 4.841244
• Log P: 4.8412447
• Molar Refractivity: 114.5979 cm^3
• Polarizability: 42.734257 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: 3.48
• LOG S: -6.73
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3