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

• ChemBase ID: 668259
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc[nH]c2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N5O2/c1-11-2-3-12(8-14(11)21-7-6-19-16(21)23)15(22)18-5-4-13-9-17-10-20-13/h2-3,8-10H,4-7H2,1H3,(H,17,20)(H,18,22)(H,19,23)
• InChIKey: IZASIDBGMCEGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.093767
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48324534
• LogD (pH = 7.4): 0.25382683
• Log P: 0.3058533
• Molar Refractivity: 86.4022 cm^3
• Polarizability: 32.173893 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.67
• LOG S: -2.22
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5