2-(azepan-1-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 708136
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H22N4O2/c22-16(12-21-9-5-1-2-6-10-21)18-11-15-19-14-8-4-3-7-13(14)17(23)20-15/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,22)(H,19,20,23)
• InChIKey: MPAPNZNDDDETAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• Synonyms: 2-azepan-1-yl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.664439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6712916
• LogD (pH = 7.4): 0.096959196
• Log P: 0.73026854
• Molar Refractivity: 90.3654 cm^3
• Polarizability: 33.5683 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.56
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4