6-ethoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 540673
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H29N3O3/c1-2-26-18-5-6-20-16(13-18)12-17(21(25)22-20)14-23-7-9-24(10-8-23)15-19-4-3-11-27-19/h5-6,12-13,19H,2-4,7-11,14-15H2,1H3,(H,22,25)
• InChIKey: IBWQBAAYUPEQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77521396
• LogD (pH = 7.4): 0.9990618
• Log P: 1.8855135
• Molar Refractivity: 108.6544 cm^3
• Polarizability: 41.21198 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.12
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 6