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

• ChemBase ID: 542512
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H20N4O3/c1-22(10-16-20-17(21-25-16)11-3-4-11)9-13-7-12-5-6-14(24-2)8-15(12)19-18(13)23/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,23)
• InChIKey: BKWDOCXXCILOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5043604
• LogD (pH = 7.4): 2.268926
• Log P: 2.2964766
• Molar Refractivity: 96.1803 cm^3
• Polarizability: 35.16287 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.15
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6