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

• ChemBase ID: 487012
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: n1c(CC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)csc1C
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H19N3O3S/c1-9-3-13(21-18-9)4-11-6-20-7-14(11)17-15(19)5-12-8-22-10(2)16-12/h3,8,11,14H,4-7H2,1-2H3,(H,17,19)/t11-,14+/m1/s1
• InChIKey: SQEJDIGSDXMHNJ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41300404
• LogD (pH = 7.4): 0.41434994
• Log P: 0.41436717
• Molar Refractivity: 82.1491 cm^3
• Polarizability: 31.36379 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.54
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5