N-(4-butanamido-3-methoxyphenyl)-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 492979
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)CCC(C(=O)Nc2cc(c(NC(=O)CCC)cc2)OC)CC1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c1-3-4-16(20)19-14-6-5-13(11-15(14)24-2)18-17(21)12-7-9-25(22,23)10-8-12/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: RTDFHQOOKQAKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butanamido-3-methoxyphenyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-(4-butanamido-3-methoxyphenyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-[4-(butyrylamino)-3-methoxyphenyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.543542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7359628
• LogD (pH = 7.4): 0.7359599
• Log P: 0.73596287
• Molar Refractivity: 97.5803 cm^3
• Polarizability: 37.169174 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.98
• LOG S: -2.36
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6