3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide

• ChemBase ID: 862114
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(c(nnc1)CCC(=O)NCCOc1c2nc(ccc2ccc1)C)C
• Canonical SMILES: O=C(CCc1nncn1C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H21N5O2/c1-13-6-7-14-4-3-5-15(18(14)21-13)25-11-10-19-17(24)9-8-16-22-20-12-23(16)2/h3-7,12H,8-11H2,1-2H3,(H,19,24)
• InChIKey: IOEUOQCTNVCVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,2,4-triazol-3-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide
• Synonyms: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41165972
• LogD (pH = 7.4): 0.415684
• Log P: 0.41573557
• Molar Refractivity: 95.2436 cm^3
• Polarizability: 37.088955 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.12
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7