N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]morpholine-2-carboxamide

• ChemBase ID: 568755
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O3/c20-14-10-3-1-2-4-11(10)18-13(19-14)5-6-17-15(21)12-9-16-7-8-22-12/h1-4,12,16H,5-9H2,(H,17,21)(H,18,19,20)
• InChIKey: HMPVBXFAPCAIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]morpholine-2-carboxamide
• Synonyms: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899232
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7896914
• LogD (pH = 7.4): -1.0909137
• Log P: -0.59292364
• Molar Refractivity: 81.8469 cm^3
• Polarizability: 30.615032 Å^3
• Polar Surface Area: 91.82 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: -1.34
• LOG S: -1.57
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4