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

• ChemBase ID: 772988
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc3nc(oc3cc2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H18N2O4S/c22-19(20-15-8-9-26(23,24)12-15)14-6-7-17-16(11-14)21-18(25-17)10-13-4-2-1-3-5-13/h1-7,11,15H,8-10,12H2,(H,20,22)
• InChIKey: FZVPYTRVNFZLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.131669
• LogD (pH = 7.4): 1.1316699
• Log P: 1.1316699
• Molar Refractivity: 96.4118 cm^3
• Polarizability: 38.832382 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -4.28
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4