6-ethoxy-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 500149
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-24-16-4-5-17-14(9-16)8-15(18(23)21-17)12-22(2)7-6-13-10-19-20-11-13/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: MQIUXJJMGJCZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.160673
• LogD (pH = 7.4): 0.5088102
• Log P: 1.9371232
• Molar Refractivity: 97.4046 cm^3
• Polarizability: 35.725227 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.47
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 7