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

• ChemBase ID: 558973
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=c1[nH]c2c(cc1CN1CCCN(CC1)Cc1ccccn1)cccc2C
• InChI: InChI=1S/C22H26N4O/c1-17-6-4-7-18-14-19(22(27)24-21(17)18)15-25-10-5-11-26(13-12-25)16-20-8-2-3-9-23-20/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,24,27)
• InChIKey: UBBQNDUJONCYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 8-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5523912
• LogD (pH = 7.4): 1.2102818
• Log P: 2.4294415
• Molar Refractivity: 111.028 cm^3
• Polarizability: 41.842064 Å^3
• Polar Surface Area: 48.47 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: 2.08
• LOG S: -2.32
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4