3-methyl-1-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 639952
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-15-21(26)24(19-11-5-3-9-17(19)22-15)14-12-20(25)23-13-6-8-16-7-2-4-10-18(16)23/h2-5,7,9-11H,6,8,12-14H2,1H3
• InChIKey: YBEMAULOLWJXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methylquinoxalin-2-one
• Synonyms: 1-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-3-methylquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.370314
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5908258
• LogD (pH = 7.4): 2.5908422
• Log P: 2.5908425
• Molar Refractivity: 102.1583 cm^3
• Polarizability: 38.133938 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -4.16
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3