N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 850975
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc3nc(oc3cc2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H22N2O4S/c24-21(22-13-16-10-11-28(25,26)14-16)17-7-8-19-18(12-17)23-20(27-19)9-6-15-4-2-1-3-5-15/h1-5,7-8,12,16H,6,9-11,13-14H2,(H,22,24)
• InChIKey: SFCXKFPGMIOVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6937854
• LogD (pH = 7.4): 1.6937871
• Log P: 1.6937871
• Molar Refractivity: 106.41 cm^3
• Polarizability: 42.43728 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: 1.22
• LOG S: -5.1
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6