N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase ID: 436401
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H20N4O4/c1-11-15(12(2)26-21-11)4-3-9-19-17(24)13-5-7-14(8-6-13)22-10-16(23)20-18(22)25/h5-8H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23,25)
• InChIKey: PTPFWKVCUAAHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6587388
• LogD (pH = 7.4): 0.6497137
• Log P: 0.6589103
• Molar Refractivity: 94.8473 cm^3
• Polarizability: 35.077793 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.35
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 6