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

• ChemBase ID: 374996
• Molecular Formular: C22H19ClN2O2S
• Molecular Mass: 410.91646
• Monoisotopic Mass: 410.08557654
• SMILES: N1(C(=O)Cc2cscc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)Cc1ccsc1
• InChI: InChI=1S/C22H19ClN2O2S/c23-20-4-2-1-3-19(20)22(27)24-18-6-5-16-7-9-25(13-17(16)12-18)21(26)11-15-8-10-28-14-15/h1-6,8,10,12,14H,7,9,11,13H2,(H,24,27)
• InChIKey: MYYNQOKPURZOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4921365
• LogD (pH = 7.4): 4.492136
• Log P: 4.4921365
• Molar Refractivity: 114.3475 cm^3
• Polarizability: 42.749687 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.62
• LOG S: -6.13
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4