4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-ol

• ChemBase ID: 857339
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S(=O)(=O)(N1CCC(O)(CO)CCC1)c1ccc(c2ocnc2)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)S(=O)(=O)c1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C16H20N2O5S/c19-11-16(20)6-1-8-18(9-7-16)24(21,22)14-4-2-13(3-5-14)15-10-17-12-23-15/h2-5,10,12,19-20H,1,6-9,11H2
• InChIKey: MYXWTHMTPCGTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-{[4-(1,3-oxazol-5-yl)phenyl]sulfonyl}-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39516956
• LogD (pH = 7.4): -0.39516467
• Log P: -0.39516446
• Molar Refractivity: 88.2832 cm^3
• Polarizability: 35.9743 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -1.83
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3