1-{[1-(2-hydroxybutyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 713041
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(=O)cc(c2c1cccc2)C)Cc1n(nc(n1)CCOC)CC(O)CC
• Canonical SMILES: COCCc1nn(c(n1)Cn1c(=O)cc(c2c1cccc2)C)CC(CC)O
• InChI: InChI=1S/C20H26N4O3/c1-4-15(25)12-24-19(21-18(22-24)9-10-27-3)13-23-17-8-6-5-7-16(17)14(2)11-20(23)26/h5-8,11,15,25H,4,9-10,12-13H2,1-3H3
• InChIKey: JCLPPYFGDADIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-hydroxybutyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-{[2-(2-hydroxybutyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-4-methylquinolin-2-one
• Synonyms: 1-{[1-(2-hydroxybutyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2361786
• LogD (pH = 7.4): 2.2364209
• Log P: 2.236424
• Molar Refractivity: 115.7065 cm^3
• Polarizability: 39.405647 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.58
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 8