methyl 2-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 646030
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H21N3O5/c1-25-13-4-3-11-7-12(17(23)20-14(11)8-13)10-21-6-5-19-18(24)15(21)9-16(22)26-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: GDYWNHSXPFAGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate
• Synonyms: methyl {1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.076876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34268695
• LogD (pH = 7.4): 0.050784703
• Log P: 0.05903515
• Molar Refractivity: 95.7339 cm^3
• Polarizability: 36.231464 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -2.28
• Polar Surface Area: 100.73 Å^2
• Rotatable Bonds: 6