2-chloro-N-[2-(5-methoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 616734
• Molecular Formular: C22H19ClN2O4
• Molecular Mass: 410.85026
• Monoisotopic Mass: 410.10333478
• SMILES: N1(C(=O)c2oc(cc2)OC)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H19ClN2O4/c1-28-20-9-8-19(29-20)22(27)25-11-10-14-6-7-16(12-15(14)13-25)24-21(26)17-4-2-3-5-18(17)23/h2-9,12H,10-11,13H2,1H3,(H,24,26)
• InChIKey: YNZLVIJFZNNUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(5-methoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(5-methoxyfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(5-methoxy-2-furoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7233958
• LogD (pH = 7.4): 3.723395
• Log P: 3.7233958
• Molar Refractivity: 111.2977 cm^3
• Polarizability: 41.468414 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -5.77
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3