2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide

• ChemBase ID: 517050
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CC(CN(CC(=O)N)CC1)O
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCN(CC(C1)O)CC(=O)N)C
• InChI: InChI=1S/C18H24N4O3/c1-12-2-3-13-7-14(11-23)18(20-16(13)6-12)22-5-4-21(10-17(19)25)8-15(24)9-22/h2-3,6-7,15,23-24H,4-5,8-11H2,1H3,(H2,19,25)
• InChIKey: JEUPRSNJIYLPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide
• IUPAC Traditional name: 2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide
• Synonyms: 2-{6-hydroxy-4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1,4-diazepan-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2659
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7826024
• LogD (pH = 7.4): 0.40015507
• Log P: 0.4672988
• Molar Refractivity: 96.4979 cm^3
• Polarizability: 37.80838 Å^3
• Polar Surface Area: 102.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.5
• LOG S: -1.74
• Polar Surface Area: 102.92 Å^2
• Rotatable Bonds: 4