3-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 627748
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21-17(12-15-6-1-2-8-18(15)23-21)14-25-11-5-7-16(13-25)22-24-19-9-3-4-10-20(19)27-22/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,23,26)
• InChIKey: AEHNMZWHIWNSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.108049914
• LogD (pH = 7.4): 1.6948508
• Log P: 3.315962
• Molar Refractivity: 105.8858 cm^3
• Polarizability: 41.02747 Å^3
• Polar Surface Area: 58.37 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: 2.44
• LOG S: -3.9
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3