1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 833732
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC[C@@H](c1ccccc1)O
• Canonical SMILES: O[C@H](c1ccccc1)CCn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H18N2O2/c1-13-18(22)20(16-10-6-5-9-15(16)19-13)12-11-17(21)14-7-3-2-4-8-14/h2-10,17,21H,11-12H2,1H3/t17-/m0/s1
• InChIKey: CYJGPTCYNLHUMP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methylquinoxalin-2-one
• Synonyms: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methylquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2471025
• LogD (pH = 7.4): 2.247119
• Log P: 2.2471192
• Molar Refractivity: 87.511 cm^3
• Polarizability: 32.76033 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -2.88
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4