7-methoxy-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 706012
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CCc1ncccc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C19H21N3O2/c1-22(10-8-16-5-3-4-9-20-16)13-15-11-14-6-7-17(24-2)12-18(14)21-19(15)23/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,21,23)
• InChIKey: OKPQMQXCNHHFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-methoxy-3-{[methyl(2-pyridin-2-ylethyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.80393386
• Log P: 2.0882823
• Molar Refractivity: 96.2339 cm^3
• Polarizability: 36.18052 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.197409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9187747

供应商提供(Chembridge)

• Log P: 2.36
• LOG S: -2.27
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1