N-(3-methoxypropyl)-3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 747716
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)NCCCOC)ccc1
• Canonical SMILES: COCCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nccn1C
• InChI: InChI=1S/C16H22N4O4S/c1-20-9-8-17-15(20)12-19-25(22,23)14-6-3-5-13(11-14)16(21)18-7-4-10-24-2/h3,5-6,8-9,11,19H,4,7,10,12H2,1-2H3,(H,18,21)
• InChIKey: PSESKZHKPFVJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7476108
• LogD (pH = 7.4): -0.22533302
• Log P: -0.20690115
• Molar Refractivity: 94.7877 cm^3
• Polarizability: 36.576138 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.21
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8