3-methyl-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 700314
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCSc1ccccc1
• Canonical SMILES: O=c1c(C)nc2c(n1CCSc1ccccc1)cccc2
• InChI: InChI=1S/C17H16N2OS/c1-13-17(20)19(16-10-6-5-9-15(16)18-13)11-12-21-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
• InChIKey: RRLCLKQTJCDYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-methyl-1-[2-(phenylsulfanyl)ethyl]quinoxalin-2-one
• Synonyms: 3-methyl-1-[2-(phenylthio)ethyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2632573
• LogD (pH = 7.4): 3.2632737
• Log P: 3.263274
• Molar Refractivity: 89.1216 cm^3
• Polarizability: 33.355774 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -3.89
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4