4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 495667
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1[nH]ccn1)NCC1CCCO1
• InChI: InChI=1S/C16H20N4O4S/c21-16(19-10-13-2-1-9-24-13)12-3-5-14(6-4-12)25(22,23)20-11-15-17-7-8-18-15/h3-8,13,20H,1-2,9-11H2,(H,17,18)(H,19,21)
• InChIKey: LBCYBJRPDCKDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.874042
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6474071
• LogD (pH = 7.4): -0.050179746
• Log P: -0.024972415
• Molar Refractivity: 92.2368 cm^3
• Polarizability: 35.940907 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.37
• LOG S: -2.85
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6