N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 852943
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-6-14(27-22-12)7-13-9-26-10-17(13)21-18(24)8-23-11-20-16-5-3-2-4-15(16)19(23)25/h2-6,11,13,17H,7-10H2,1H3,(H,21,24)/t13-,17+/m1/s1
• InChIKey: KRSIEFXPBRKUHB-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.070919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.060923565
• LogD (pH = 7.4): 0.062051177
• Log P: 0.062066406
• Molar Refractivity: 99.3871 cm^3
• Polarizability: 36.46423 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: -0.23
• LOG S: -3.0