2-chloro-N-{2-[2-(3-methoxyphenyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase ID: 438776
• Molecular Formular: C25H23ClN2O3
• Molecular Mass: 434.91472
• Monoisotopic Mass: 434.13972029
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H23ClN2O3/c1-31-21-6-4-5-17(13-21)14-24(29)28-12-11-18-9-10-20(15-19(18)16-28)27-25(30)22-7-2-3-8-23(22)26/h2-10,13,15H,11-12,14,16H2,1H3,(H,27,30)
• InChIKey: OLFRANUENQNOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[2-(3-methoxyphenyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• Synonyms: 2-chloro-N-{2-[(3-methoxyphenyl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5540233
• LogD (pH = 7.4): 4.554023
• Log P: 4.5540233
• Molar Refractivity: 123.7049 cm^3
• Polarizability: 46.60744 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.89
• LOG S: -6.07
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4