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

• ChemBase ID: 385241
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: N1(C(=O)c2nsnc2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C20H18N4O3S/c1-27-18-5-3-2-4-16(18)19(25)22-15-7-6-13-8-9-24(12-14(13)10-15)20(26)17-11-21-28-23-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)
• InChIKey: SYMYPLSQEUDEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.92

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.27952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7381153
• LogD (pH = 7.4): 2.7381148
• Log P: 2.7381153
• Molar Refractivity: 109.2529 cm^3
• Polarizability: 39.675823 Å^3
• Polar Surface Area: 84.42 Å^2