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

• ChemBase ID: 543730
• Molecular Formular: C20H21ClN2O2S
• Molecular Mass: 388.91094
• Monoisotopic Mass: 388.1012266
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc2CN(C(=O)CCSC)CCc2cc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O2S/c1-26-11-9-19(24)23-10-8-14-6-7-16(12-15(14)13-23)22-20(25)17-4-2-3-5-18(17)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)
• InChIKey: SVSSAEKWMSZKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9354982
• LogD (pH = 7.4): 3.9354975
• Log P: 3.9354982
• Molar Refractivity: 109.601 cm^3
• Polarizability: 41.244534 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: 2.52
• LOG S: -5.58
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4