N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 841545
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(ccn2)C)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCOC1)NCc1nccn1C
• InChI: InChI=1S/C17H22N4O4S/c1-21-7-6-18-16(21)11-19-17(22)14-3-2-4-15(9-14)26(23,24)20-10-13-5-8-25-12-13/h2-4,6-7,9,13,20H,5,8,10-12H2,1H3,(H,19,22)
• InChIKey: HGGPJXNVXMPIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75298154
• LogD (pH = 7.4): -0.22027346
• Log P: -0.20111047
• Molar Refractivity: 97.4725 cm^3
• Polarizability: 37.692436 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -3.11
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6