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

• ChemBase ID: 861854
• Molecular Formular: C25H27N5O4S
• Molecular Mass: 493.57798
• Monoisotopic Mass: 493.17837537
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1oc2c(c1)cccc2)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2cc3c(o2)cccc3)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C25H27N5O4S/c31-25(27-8-12-29-11-7-26-18-29)20-13-21(16-23(15-20)35(32,33)30-9-3-4-10-30)28-17-22-14-19-5-1-2-6-24(19)34-22/h1-2,5-7,11,13-16,18,28H,3-4,8-10,12,17H2,(H,27,31)
• InChIKey: PRVFJWSQGDGEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1583078
• LogD (pH = 7.4): 1.6226587
• Log P: 1.6900452
• Molar Refractivity: 134.9909 cm^3
• Polarizability: 52.11866 Å^3
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.93
• LOG S: -6.46
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 8