7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 529464
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C16H19N3O2/c1-11-2-3-12-9-13(16(21)18-14(12)8-11)10-19-6-4-15(20)17-5-7-19/h2-3,8-9H,4-7,10H2,1H3,(H,17,20)(H,18,21)
• InChIKey: XHXPPBWTFKZNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1H-quinolin-2-one
• Synonyms: 7-methyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4885025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5719306
• LogD (pH = 7.4): 0.19210996
• Log P: 0.89429414
• Molar Refractivity: 83.7129 cm^3
• Polarizability: 30.9704 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -1.72
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2