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

• ChemBase ID: 375566
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H18N2O5S/c1-9-4-11(23-18-9)5-10-6-20-7-12(10)17-16(19)15-14-13(8-24-15)21-2-3-22-14/h4,8,10,12H,2-3,5-7H2,1H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: QJTGXEMPWRWKPO-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69250256
• LogD (pH = 7.4): 0.6925075
• Log P: 0.69250786
• Molar Refractivity: 86.6679 cm^3
• Polarizability: 32.820095 Å^3
• Polar Surface Area: 82.82 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: 0.19
• LOG S: -3.23
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 4