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

• ChemBase ID: 548610
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CCc1c[nH]nc1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H20N4O2/c1-21(6-5-12-9-18-19-10-12)11-14-7-13-3-4-15(23-2)8-16(13)20-17(14)22/h3-4,7-10H,5-6,11H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: SNENRRRHKZDGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-methoxy-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5435852
• LogD (pH = 7.4): 0.10989097
• Log P: 1.5803152
• Molar Refractivity: 92.656 cm^3
• Polarizability: 33.884563 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.14
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 6