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

• ChemBase ID: 556616
• Molecular Formular: C24H29N5O4S
• Molecular Mass: 483.58316
• Monoisotopic Mass: 483.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1c(OC)cccc1)N1CCCC1
• Canonical SMILES: COc1ccccc1CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C24H29N5O4S/c1-33-23-7-3-2-6-19(23)17-27-21-14-20(24(30)26-9-13-28-12-8-25-18-28)15-22(16-21)34(31,32)29-10-4-5-11-29/h2-3,6-8,12,14-16,18,27H,4-5,9-11,13,17H2,1H3,(H,26,30)
• InChIKey: VAXVNCAPYUOFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107806
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.92145455
• LogD (pH = 7.4): 1.3858622
• Log P: 1.4532495
• Molar Refractivity: 132.7355 cm^3
• Polarizability: 50.28168 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.29
• LOG S: -5.99
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8