3-[(oxolan-2-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 422350
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(NCC1OCCC1)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCCO1)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-17(19-10-14-6-7-18-12-20-14)13-3-1-5-16(9-13)26(23,24)21-11-15-4-2-8-25-15/h1,3,5-7,9,12,15,21H,2,4,8,10-11H2,(H,19,22)
• InChIKey: ZSEDUHJYARWHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(oxolan-2-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: N-(pyrimidin-4-ylmethyl)-3-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.875614
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1782534
• LogD (pH = 7.4): 0.17700778
• Log P: 0.17829269
• Molar Refractivity: 96.0971 cm^3
• Polarizability: 37.325806 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: -0.44
• LOG S: -2.88
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 6