N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 326148
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: S1(=O)(=O)CC(NC(=O)C2ON=C(C2)C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H22N2O4S/c24-21(22-17-11-12-28(25,26)14-17)19-13-18(23-27-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2,(H,22,24)
• InChIKey: QAFRVUMDZLYMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-3-(diphenylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8277057
• LogD (pH = 7.4): 1.8299202
• Log P: 1.8299488
• Molar Refractivity: 105.1303 cm^3
• Polarizability: 41.848724 Å^3
• Polar Surface Area: 84.83 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: 2.25
• LOG S: -3.73
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5