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

• ChemBase ID: 427916
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O4/c1-14-9-16(29-24-14)10-15-11-28-12-19(15)23-20(26)7-4-8-25-13-22-18-6-3-2-5-17(18)21(25)27/h2-3,5-6,9,13,15,19H,4,7-8,10-12H2,1H3,(H,23,26)/t15-,19+/m1/s1
• InChIKey: FFEZXVSWZDPPMO-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(4-oxoquinazolin-3-yl)butanamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58567625
• LogD (pH = 7.4): 0.58771425
• Log P: 0.58774036
• Molar Refractivity: 108.8415 cm^3
• Polarizability: 40.12581 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -3.53
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7