N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methanesulfonyl-N-methylbenzamide

• ChemBase ID: 695674
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC2(CO)CCOCC2)C)cc1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H23NO5S/c1-17(11-16(12-18)7-9-22-10-8-16)15(19)13-3-5-14(6-4-13)23(2,20)21/h3-6,18H,7-12H2,1-2H3
• InChIKey: QQPQFSRMLKNRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methanesulfonyl-N-methylbenzamide
• IUPAC Traditional name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-methanesulfonyl-N-methylbenzamide
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-4-(methylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36943683
• LogD (pH = 7.4): -0.36943668
• Log P: -0.36943668
• Molar Refractivity: 88.3997 cm^3
• Polarizability: 34.51638 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.22
• LOG S: -0.65
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5