6-methoxy-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 412281
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-26-14-8-9-17-15(11-14)16(12-19(25)21-17)20-22-18(23-24-20)10-7-13-5-3-2-4-6-13/h2-6,8-9,11,16H,7,10,12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: XCJUOFQJNYFGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.701192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.398459
• LogD (pH = 7.4): 3.378221
• Log P: 3.3987935
• Molar Refractivity: 101.5528 cm^3
• Polarizability: 37.474297 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.87
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5