3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 641894
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncncc2)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1COCC1)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-17(19-10-15-4-6-18-12-20-15)14-2-1-3-16(8-14)26(23,24)21-9-13-5-7-25-11-13/h1-4,6,8,12-13,21H,5,7,9-11H2,(H,19,22)
• InChIKey: XWCWONJXQKMNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: N-(pyrimidin-4-ylmethyl)-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882622
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.22156046
• LogD (pH = 7.4): -0.22278583
• Log P: -0.22152144
• Molar Refractivity: 96.4361 cm^3
• Polarizability: 37.32582 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -2.87
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 6