2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide

• ChemBase ID: 691012
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(c2nnn[nH]2)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H17N7O3/c1-21-11(14(24)22(2)15(21)25)7-12(23)16-8-9-4-3-5-10(6-9)13-17-19-20-18-13/h3-6,11H,7-8H2,1-2H3,(H,16,23)(H,17,18,19,20)
• InChIKey: WTICAYUCLQZINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide
• Synonyms: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[3-(1H-tetrazol-5-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.743891
• LogD (pH = 7.4): -2.252601
• Log P: -0.65414935
• Molar Refractivity: 100.0625 cm^3
• Polarizability: 33.390064 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.38
• LOG S: -1.83
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 5