3-[(furan-2-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 573623
• Molecular Formular: C22H27N5O4S
• Molecular Mass: 457.54588
• Monoisotopic Mass: 457.17837537
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1occc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccco2)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C22H27N5O4S/c28-22(24-6-4-8-26-11-7-23-17-26)18-13-19(25-16-20-5-3-12-31-20)15-21(14-18)32(29,30)27-9-1-2-10-27/h3,5,7,11-15,17,25H,1-2,4,6,8-10,16H2,(H,24,28)
• InChIKey: DNTIBAGARDFMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]-N-[3-(imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(2-furylmethyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19827607
• LogD (pH = 7.4): 0.66246146
• Log P: 0.7311271
• Molar Refractivity: 123.5286 cm^3
• Polarizability: 46.50026 Å^3
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.84
• LOG S: -5.54
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 9