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

• ChemBase ID: 461481
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3nc(oc3cc2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H20N2O4S/c23-20(21-16-10-11-27(24,25)13-16)15-7-8-18-17(12-15)22-19(26-18)9-6-14-4-2-1-3-5-14/h1-5,7-8,12,16H,6,9-11,13H2,(H,21,23)
• InChIKey: KJROOUOYIPHBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.73
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.74

JChem

• Molar Refractivity: 101.0128 cm^3
• Polarizability: 40.598186 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.578739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.576237
• LogD (pH = 7.4): 1.5762385
• Log P: 1.5762386