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

• ChemBase ID: 671969
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: N1(C(=O)CC(c2c1cccc2)CNc1oc(nn1)C)C
• Canonical SMILES: O=C1CC(CNc2nnc(o2)C)c2c(N1C)cccc2
• InChI: InChI=1S/C14H16N4O2/c1-9-16-17-14(20-9)15-8-10-7-13(19)18(2)12-6-4-3-5-11(10)12/h3-6,10H,7-8H2,1-2H3,(H,15,17)
• InChIKey: TVEGVJVTDPSBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.905069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.062332377
• LogD (pH = 7.4): 0.062321678
• Log P: 0.0623346
• Molar Refractivity: 76.5322 cm^3
• Polarizability: 27.6411 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.76
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3