N-[3-(1H-imidazol-1-yl)propyl]-3-{[(3-methoxyphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 677692
• Molecular Formular: C25H31N5O4S
• Molecular Mass: 497.60974
• Monoisotopic Mass: 497.2096755
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cc(OC)ccc1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C25H31N5O4S/c1-34-23-7-4-6-20(14-23)18-28-22-15-21(25(31)27-8-5-10-29-13-9-26-19-29)16-24(17-22)35(32,33)30-11-2-3-12-30/h4,6-7,9,13-17,19,28H,2-3,5,8,10-12,18H2,1H3,(H,27,31)
• InChIKey: REWJORHCFUZCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-{[(3-methoxyphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-{[(3-methoxyphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-[(3-methoxybenzyl)amino]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.98028415
• LogD (pH = 7.4): 1.4445426
• Log P: 1.5132092
• Molar Refractivity: 137.6009 cm^3
• Polarizability: 52.117817 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.58
• LOG S: -6.24
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9