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

• ChemBase ID: 613675
• Molecular Formular: C25H31N5O4S
• Molecular Mass: 497.60974
• Monoisotopic Mass: 497.2096755
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c(OC)cccc1)N1CCCC1
• Canonical SMILES: COc1ccccc1CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C25H31N5O4S/c1-34-24-8-3-2-7-20(24)18-28-22-15-21(25(31)27-9-6-11-29-14-10-26-19-29)16-23(17-22)35(32,33)30-12-4-5-13-30/h2-3,7-8,10,14-17,19,28H,4-6,9,11-13,18H2,1H3,(H,27,31)
• InChIKey: IYVYDHGUQUODOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-{[(2-methoxyphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-{[(2-methoxyphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-[(2-methoxybenzyl)amino]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128929
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.98030066
• LogD (pH = 7.4): 1.4445429
• Log P: 1.5132092
• Molar Refractivity: 137.6009 cm^3
• Polarizability: 52.11802 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: -6.38
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9