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

• ChemBase ID: 414338
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: N1(C(=O)c2nnsc2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1csnn1
• InChI: InChI=1S/C20H18N4O3S/c1-27-18-5-3-2-4-16(18)19(25)21-15-7-6-13-8-9-24(11-14(13)10-15)20(26)17-12-28-23-22-17/h2-7,10,12H,8-9,11H2,1H3,(H,21,25)
• InChIKey: XKYBIKRYARXURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9444013
• LogD (pH = 7.4): 2.9444008
• Log P: 2.9444013
• Molar Refractivity: 108.7747 cm^3
• Polarizability: 39.664043 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -4.93
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 3