N-[3-(1H-imidazol-1-yl)propyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase ID: 430051
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCCn2cncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCCn1cncc1
• InChI: InChI=1S/C17H22N4O4S/c22-17(19-6-2-8-21-9-7-18-13-21)14-3-1-4-16(11-14)26(23,24)20-15-5-10-25-12-15/h1,3-4,7,9,11,13,15,20H,2,5-6,8,10,12H2,(H,19,22)
• InChIKey: IXPAFSCYYGAOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7874708
• LogD (pH = 7.4): -0.32459527
• Log P: -0.254618
• Molar Refractivity: 97.5037 cm^3
• Polarizability: 37.771156 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -3.17
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7