N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 790147
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-12-7-16(27-22-12)9-14-10-26-11-17(14)21-18(24)13-3-2-4-15(8-13)23-6-5-20-19(23)25/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,20,25)(H,21,24)/t14-,17+/m1/s1
• InChIKey: AEYLJAYCJMWPGL-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.648043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08687049
• LogD (pH = 7.4): 0.08687589
• Log P: 0.08687599
• Molar Refractivity: 98.4039 cm^3
• Polarizability: 36.877472 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.73
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5