N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 388788
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O4/c1-2-23-14-9-22-8-13(14)18-15(20)7-19-10-17-12-6-4-3-5-11(12)16(19)21/h3-6,10,13-14H,2,7-9H2,1H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: HZGWYKYUWFCKEF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.525288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.052863188
• LogD (pH = 7.4): 0.053983532
• Log P: 0.054000754
• Molar Refractivity: 84.8066 cm^3
• Polarizability: 31.646017 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.41
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5