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

• ChemBase ID: 508546
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NCc1n(ccn1)CCC)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCCn1ccnc1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H24N4O3S/c1-2-10-22-11-9-19-17(22)13-20-26(24,25)16-8-3-5-14(12-16)18(23)21-15-6-4-7-15/h3,5,8-9,11-12,15,20H,2,4,6-7,10,13H2,1H3,(H,21,23)
• InChIKey: KLDQPQDZPWNDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.044419
• LogD (pH = 7.4): 1.5522001
• Log P: 1.5695782
• Molar Refractivity: 99.9636 cm^3
• Polarizability: 38.79756 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.48
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7