N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 548899
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H22N2O4S/c24-21(22-17-11-12-28(25,26)14-17)16-9-10-19-18(13-16)23-20(27-19)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17H,4,7-8,11-12,14H2,(H,22,24)
• InChIKey: DMFWUIPJGUQOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0208058
• LogD (pH = 7.4): 2.0208073
• Log P: 2.0208073
• Molar Refractivity: 105.6138 cm^3
• Polarizability: 42.438107 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -5.08
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6