2-methoxy-N-[2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 364371
• Molecular Formular: C22H20N2O3S
• Molecular Mass: 392.4708
• Monoisotopic Mass: 392.11946351
• SMILES: N1(C(=O)c2cscc2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccsc1
• InChI: InChI=1S/C22H20N2O3S/c1-27-20-5-3-2-4-19(20)21(25)23-18-7-6-15-8-10-24(13-17(15)12-18)22(26)16-9-11-28-14-16/h2-7,9,11-12,14H,8,10,13H2,1H3,(H,23,25)
• InChIKey: RXXOCQATMZOGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7502553
• LogD (pH = 7.4): 3.7502549
• Log P: 3.7502553
• Molar Refractivity: 111.9545 cm^3
• Polarizability: 41.34015 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -5.56
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3