2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 739423
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(=O)c2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H23N3O3/c1-12-3-4-17-16(7-12)18(24)8-14(19-17)9-20-5-6-21(13(2)22)11-15(23)10-20/h3-4,7-8,15,23H,5-6,9-11H2,1-2H3,(H,19,24)
• InChIKey: NEPXGUDMSCPKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methyl-1H-quinolin-4-one
• Synonyms: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-6-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.463037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4062392
• LogD (pH = 7.4): 0.69942266
• Log P: 0.7709396
• Molar Refractivity: 95.4333 cm^3
• Polarizability: 35.20131 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.67
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2