N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazolidine-4-carboxamide

• ChemBase ID: 478475
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1CN(C(=O)N1)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O2S/c1-19(15(21)13-9-20(2)16(22)18-13)8-12-10-23-14(17-12)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,18,22)
• InChIKey: MSWMRQCOVNUOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazolidine-4-carboxamide
• IUPAC Traditional name: N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazolidine-4-carboxamide
• Synonyms: N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-imidazolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9554187
• LogD (pH = 7.4): 0.95552456
• Log P: 0.95552653
• Molar Refractivity: 97.7096 cm^3
• Polarizability: 34.112965 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.9
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4