5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase ID: 751808
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-12-8-16(27-24-12)9-15-10-26-11-17(15)22-20(25)18-13(2)21-19(23-18)14-6-4-3-5-7-14/h3-8,15,17H,9-11H2,1-2H3,(H,21,23)(H,22,25)/t15-,17+/m1/s1
• InChIKey: GQCCCRPJSPDZOA-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6101675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7518827
• LogD (pH = 7.4): 1.7557857
• Log P: 1.7582059
• Molar Refractivity: 111.6547 cm^3
• Polarizability: 38.53411 Å^3
• Polar Surface Area: 93.04 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: 2.13
• LOG S: -3.69
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5