N-[2-(1H-imidazol-1-yl)ethyl]-3-({[3-(2-methylphenyl)phenyl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 507102
• Molecular Formular: C30H33N5O3S
• Molecular Mass: 543.67972
• Monoisotopic Mass: 543.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1cc(c2c(C)cccc2)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2cccc(c2)c2ccccc2C)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C30H33N5O3S/c1-23-7-2-3-10-29(23)25-9-6-8-24(17-25)21-33-27-18-26(30(36)32-12-16-34-15-11-31-22-34)19-28(20-27)39(37,38)35-13-4-5-14-35/h2-3,6-11,15,17-20,22,33H,4-5,12-14,16,21H2,1H3,(H,32,36)
• InChIKey: UBJYITNNRZDPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-({[3-(2-methylphenyl)phenyl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-({[3-(2-methylphenyl)phenyl]methyl}amino)-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(2'-methyl-3-biphenylyl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2397554
• LogD (pH = 7.4): 3.70418
• Log P: 3.7715673
• Molar Refractivity: 156.4497 cm^3
• Polarizability: 60.43887 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.45
• LOG S: -8.22
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9