3-[(morpholin-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 835327
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(NCC1OCCNC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CNCCO1)NCc1nocc1
• InChI: InChI=1S/C16H20N4O5S/c21-16(18-9-13-4-6-25-20-13)12-2-1-3-15(8-12)26(22,23)19-11-14-10-17-5-7-24-14/h1-4,6,8,14,17,19H,5,7,9-11H2,(H,18,21)
• InChIKey: HAZFHSHSZQWJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(morpholin-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(morpholin-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-{[(morpholin-2-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.888124
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1749983
• LogD (pH = 7.4): -1.4665343
• Log P: -0.6091756
• Molar Refractivity: 94.0892 cm^3
• Polarizability: 36.68035 Å^3
• Polar Surface Area: 122.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.14
• LOG S: -2.31
• Polar Surface Area: 122.56 Å^2
• Rotatable Bonds: 6