7-methoxy-3-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 695279
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(c2ccncc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-27-19-4-3-16-13-17(21(26)23-20(16)14-19)15-24-9-2-10-25(12-11-24)18-5-7-22-8-6-18/h3-8,13-14H,2,9-12,15H2,1H3,(H,23,26)
• InChIKey: IQWKQCSVPMOVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9708613
• LogD (pH = 7.4): -0.0683925
• Log P: 1.8435241
• Molar Refractivity: 108.8581 cm^3
• Polarizability: 40.345497 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.29
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4