2-cyclohexyl-N-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 351636
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3oc(nc3cc2)C2CCCCC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N2O4S/c21-17(19-14-8-9-25(22,23)11-14)13-6-7-15-16(10-13)24-18(20-15)12-4-2-1-3-5-12/h6-7,10,12,14H,1-5,8-9,11H2,(H,19,21)
• InChIKey: VAQLVSHHHQVASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.410829
• LogD (pH = 7.4): 1.4108323
• Log P: 1.4108323
• Molar Refractivity: 92.8921 cm^3
• Polarizability: 37.734173 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -4.48
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3