4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine-1-sulfonamide

• ChemBase ID: 559667
• Molecular Formular: C16H20N4O6S
• Molecular Mass: 396.4182
• Monoisotopic Mass: 396.11035538
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H20N4O6S/c1-24-12-2-4-13(5-3-12)25-11-15-18-14(10-26-15)16(21)19-6-8-20(9-7-19)27(17,22)23/h2-5,10H,6-9,11H2,1H3,(H2,17,22,23)
• InChIKey: WGSBUYCZXFZCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine-1-sulfonamide
• Synonyms: 4-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418138
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.80572516
• LogD (pH = 7.4): -0.8057616
• Log P: -0.8057247
• Molar Refractivity: 94.8302 cm^3
• Polarizability: 37.437294 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.57
• LOG S: -1.21
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 5