7-methoxy-1-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 859645
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-26-24-18-23(30-2)11-10-21(24)17-22(25(26)29)19-28-15-13-27(14-16-28)12-6-9-20-7-4-3-5-8-20/h3-11,17-18H,12-16,19H2,1-2H3/b9-6+
• InChIKey: PPBROSNNJJJMMJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-1-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)quinolin-2-one
• Synonyms: 7-methoxy-1-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8491951
• LogD (pH = 7.4): 2.612777
• Log P: 3.3085713
• Molar Refractivity: 123.6982 cm^3
• Polarizability: 47.022316 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.01
• LOG S: -2.5
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5