N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 842065
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(N(C)C)ccc2)cc(c1)NCc1oc(cc1)CO)N1CCCC1
• Canonical SMILES: OCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C25H30N4O5S/c1-28(2)21-7-5-6-19(14-21)27-25(31)18-12-20(26-16-22-8-9-23(17-30)34-22)15-24(13-18)35(32,33)29-10-3-4-11-29/h5-9,12-15,26,30H,3-4,10-11,16-17H2,1-2H3,(H,27,31)
• InChIKey: GCCVVYFDTKSSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[3-(dimethylamino)phenyl]-3-({[5-(hydroxymethyl)-2-furyl]methyl}amino)-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.273951
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0194466
• LogD (pH = 7.4): 2.0422056
• Log P: 2.042504
• Molar Refractivity: 139.4031 cm^3
• Polarizability: 51.59951 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.5
• LOG S: -6.22
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 7