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

• ChemBase ID: 756438
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O5/c1-10-4-13(24-19-10)5-12-7-21-8-14(12)18-17(20)11-2-3-15-16(6-11)23-9-22-15/h2-4,6,12,14H,5,7-9H2,1H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: HCVQYHNTNBUCLL-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88972193
• LogD (pH = 7.4): 0.88972735
• Log P: 0.8897274
• Molar Refractivity: 84.5875 cm^3
• Polarizability: 32.231 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: 0.48
• LOG S: -2.02
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 4