5-methyl-5-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 330156
• Molecular Formular: C24H23N3O5S
• Molecular Mass: 465.52152
• Monoisotopic Mass: 465.13584185
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(=O)oc3c(c2)cccc3)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H23N3O5S/c1-24(22(30)27(23(31)25-24)13-15-8-11-33-14-15)17-6-9-26(10-7-17)20(28)18-12-16-4-2-3-5-19(16)32-21(18)29/h2-5,8,11-12,14,17H,6-7,9-10,13H2,1H3,(H,25,31)
• InChIKey: OKUKJAIZZPXYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-{1-[(2-oxo-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.83
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.43

JChem

• Molar Refractivity: 121.6393 cm^3
• Polarizability: 46.444485 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.067687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2313411
• LogD (pH = 7.4): 2.2312503
• Log P: 2.2313426