methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase ID: 503003
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1noc(c1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)Cc1noc(c1)C
• InChI: InChI=1S/C21H21N3OS/c1-14-6-4-7-16-11-17(12-24(3)13-18-10-15(2)25-23-18)21(22-20(14)16)19-8-5-9-26-19/h4-11H,12-13H2,1-3H3
• InChIKey: IWNRWRCXFDIVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC Traditional name: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• Synonyms: N-methyl-1-(5-methyl-3-isoxazolyl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1221006
• LogD (pH = 7.4): 4.5758753
• Log P: 4.765994
• Molar Refractivity: 105.8994 cm^3
• Polarizability: 42.75725 Å^3
• Polar Surface Area: 42.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -4.38
• Polar Surface Area: 42.16 Å^2