3-(2-oxoazepan-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 792898
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: n1(c(=O)c2c(nc1)cccc2)C1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1n1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C14H15N3O2/c18-13-12(7-3-4-8-15-13)17-9-16-11-6-2-1-5-10(11)14(17)19/h1-2,5-6,9,12H,3-4,7-8H2,(H,15,18)
• InChIKey: GAPOLCBXOMMSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxoazepan-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-oxoazepan-3-yl)quinazolin-4-one
• Synonyms: 3-(2-oxoazepan-3-yl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.683196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90474284
• LogD (pH = 7.4): 0.90544784
• Log P: 0.905457
• Molar Refractivity: 72.4869 cm^3
• Polarizability: 26.529303 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -1.87
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 1