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

• ChemBase ID: 515762
• Molecular Formular: C22H24N2O4S
• Molecular Mass: 412.50196
• Monoisotopic Mass: 412.14567826
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H24N2O4S/c25-22(23-14-17-11-12-29(26,27)15-17)18-9-10-20-19(13-18)24-21(28-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,17H,4,7-8,11-12,14-15H2,(H,23,25)
• InChIKey: BEVAJZLLPHPPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1383543
• LogD (pH = 7.4): 2.1383557
• Log P: 2.1383557
• Molar Refractivity: 111.011 cm^3
• Polarizability: 44.277782 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -5.5
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7