3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 662714
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(NCc1n(cnc1)CC)c1cc(C(=O)NCCOC)ccc1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1cncn1CC
• InChI: InChI=1S/C16H22N4O4S/c1-3-20-12-17-10-14(20)11-19-25(22,23)15-6-4-5-13(9-15)16(21)18-7-8-24-2/h4-6,9-10,12,19H,3,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: OLQSKQMAGURYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-{[(3-ethylimidazol-4-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}sulfonyl)-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5376246
• LogD (pH = 7.4): -0.0967648
• Log P: -0.06321826
• Molar Refractivity: 95.2214 cm^3
• Polarizability: 36.575077 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: -0.1
• LOG S: -3.1
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8