N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 513268
• Molecular Formular: C16H19NO5S
• Molecular Mass: 337.39076
• Monoisotopic Mass: 337.09839371
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2oc3c(c2C)ccc(c3)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C16H19NO5S/c1-9-4-5-11-10(2)15(22-14(11)6-9)16(19)17(3)12-7-23(20,21)8-13(12)18/h4-6,12-13,18H,7-8H2,1-3H3/t12-,13-/m1/s1
• InChIKey: RSDJIIQXUKFENG-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.6950655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46699446
• LogD (pH = 7.4): 0.46699426
• Log P: 0.46699446
• Molar Refractivity: 84.9653 cm^3
• Polarizability: 34.382587 Å^3
• Polar Surface Area: 87.82 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -1.44
• Polar Surface Area: 87.82 Å^2