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

• ChemBase ID: 661666
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c2nccnc2ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C18H18N4O3/c1-11-7-13(25-22-11)8-12-9-24-10-16(12)21-18(23)14-3-2-4-15-17(14)20-6-5-19-15/h2-7,12,16H,8-10H2,1H3,(H,21,23)/t12-,16+/m1/s1
• InChIKey: AOJHFEADURUYCQ-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5923174
• LogD (pH = 7.4): 0.5923264
• Log P: 0.5923265
• Molar Refractivity: 90.213 cm^3
• Polarizability: 35.41239 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -2.77
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4