4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 657389
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2n(ccn2)CCC)ccc1C
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H23N5O2/c1-3-8-22-9-6-19-16(22)12-21-17(24)14-5-4-13(2)15(11-14)23-10-7-20-18(23)25/h4-6,9,11H,3,7-8,10,12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: ZELGGBLMGPFGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-propylimidazol-2-yl)methyl]benzamide
• Synonyms: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6272337
• LogD (pH = 7.4): 1.1467456
• Log P: 1.1635416
• Molar Refractivity: 95.7213 cm^3
• Polarizability: 35.76426 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -2.16
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6