3-[(furan-3-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 390724
• Molecular Formular: C24H27N3O5S
• Molecular Mass: 469.55328
• Monoisotopic Mass: 469.16714198
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(cc2)OC)cc(c1)NCc1cocc1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(NCc2ccoc2)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C24H27N3O5S/c1-31-22-6-4-18(5-7-22)15-26-24(28)20-12-21(25-16-19-8-11-32-17-19)14-23(13-20)33(29,30)27-9-2-3-10-27/h4-8,11-14,17,25H,2-3,9-10,15-16H2,1H3,(H,26,28)
• InChIKey: HGISIFSUSKYHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-3-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-[(furan-3-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(3-furylmethyl)amino]-N-(4-methoxybenzyl)-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.410966
• LogD (pH = 7.4): 2.41104
• Log P: 2.4110413
• Molar Refractivity: 127.921 cm^3
• Polarizability: 48.490955 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.47
• LOG S: -5.63
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 7