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

• ChemBase ID: 827336
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc3nc(oc3cc2)C(C)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20N2O4S/c1-10(2)16-18-13-7-12(3-4-14(13)22-16)15(19)17-8-11-5-6-23(20,21)9-11/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,17,19)
• InChIKey: PNWFATBIXKEHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65839946
• LogD (pH = 7.4): 0.6584007
• Log P: 0.6584008
• Molar Refractivity: 86.2885 cm^3
• Polarizability: 34.78321 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: 0.2
• LOG S: -3.95
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3