7-methyl-3-{[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 393115
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)18-20-16(21-24-18)10-22(4)9-14-8-13-6-5-12(3)7-15(13)19-17(14)23/h5-8,11H,9-10H2,1-4H3,(H,19,23)
• InChIKey: AWUNBIFHEZCXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-{[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-7-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.559461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.164515
• LogD (pH = 7.4): 3.4574351
• Log P: 3.462802
• Molar Refractivity: 96.5605 cm^3
• Polarizability: 35.11539 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -3.96