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

• ChemBase ID: 703914
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSc2ncccn2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1ncccn1
• InChI: InChI=1S/C15H18N4O3S/c1-10-5-12(22-19-10)6-11-7-21-8-13(11)18-14(20)9-23-15-16-3-2-4-17-15/h2-5,11,13H,6-9H2,1H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: KYXZEZFPRWGXEV-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15898351
• LogD (pH = 7.4): 0.15905157
• Log P: 0.15905327
• Molar Refractivity: 87.1658 cm^3
• Polarizability: 33.093334 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.09
• LOG S: -3.02
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6