3-(dimethylsulfamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase ID: 461553
• Molecular Formular: C22H29N5O4S
• Molecular Mass: 459.56176
• Monoisotopic Mass: 459.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1oc(cc1)CC)N(C)C
• Canonical SMILES: CCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C22H29N5O4S/c1-4-19-6-7-20(31-19)15-25-18-12-17(13-21(14-18)32(29,30)26(2)3)22(28)24-8-5-10-27-11-9-23-16-27/h6-7,9,11-14,16,25H,4-5,8,10,15H2,1-3H3,(H,24,28)
• InChIKey: AGDKJEJNRFWLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}-N-[3-(imidazol-1-yl)propyl]benzamide
• Synonyms: 3-[(dimethylamino)sulfonyl]-5-{[(5-ethyl-2-furyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5145623
• LogD (pH = 7.4): 0.9787477
• Log P: 1.0474133
• Molar Refractivity: 125.6613 cm^3
• Polarizability: 47.143494 Å^3
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.23
• LOG S: -6.08
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 9