6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 701593
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H21ClN2O3/c18-12-2-3-15-14(8-12)16(22)9-13(19-15)10-20-6-1-4-17(23,11-21)5-7-20/h2-3,8-9,21,23H,1,4-7,10-11H2,(H,19,22)
• InChIKey: JVNFJOUMEDQUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1H-quinolin-4-one
• Synonyms: 6-chloro-2-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109466
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.777728
• LogD (pH = 7.4): 0.9473071
• Log P: 1.4869729
• Molar Refractivity: 93.4639 cm^3
• Polarizability: 34.72756 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.21
• LOG S: -3.39
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 3