3,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-5-sulfamoylbenzamide

• ChemBase ID: 517586
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n(ccn2)C)CCC)cc(c1C)C)N
• Canonical SMILES: CCCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1nccn1C
• InChI: InChI=1S/C17H24N4O3S/c1-5-7-21(11-16-19-6-8-20(16)4)17(22)14-9-12(2)13(3)15(10-14)25(18,23)24/h6,8-10H,5,7,11H2,1-4H3,(H2,18,23,24)
• InChIKey: IKANGKXINNDGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-5-sulfamoylbenzamide
• IUPAC Traditional name: 3,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-propyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-4,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1376997
• LogD (pH = 7.4): 1.6679828
• Log P: 1.6862878
• Molar Refractivity: 98.2338 cm^3
• Polarizability: 37.534267 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -3.01
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6