5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 862727
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2noc(c2)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C24H31N5O4/c1-16(2)7-10-24(22(31)29(23(32)26-24)15-19-6-4-5-11-25-19)18-8-12-28(13-9-18)21(30)20-14-17(3)33-27-20/h4-6,11,14,16,18H,7-10,12-13,15H2,1-3H3,(H,26,32)
• InChIKey: SSSRTZOHXZOQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-methylbutyl)-5-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.882433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2064755
• LogD (pH = 7.4): 2.2232008
• Log P: 2.2235618
• Molar Refractivity: 122.04 cm^3
• Polarizability: 46.418343 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -5.77
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6