1-methyl-3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 499445
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H23N3O2/c1-14-11-17(21-25-14)19-9-5-6-10-23(19)13-16-12-15-7-3-4-8-18(15)22(2)20(16)24/h3-4,7-8,11-12,19H,5-6,9-10,13H2,1-2H3
• InChIKey: BJFAZSYANWXIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinolin-2-one
• Synonyms: 1-methyl-3-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0072081
• LogD (pH = 7.4): 2.5014758
• Log P: 2.7171085
• Molar Refractivity: 98.8231 cm^3
• Polarizability: 37.174706 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -4.11
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3