3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 422884
• Molecular Formular: C23H26N4O6
• Molecular Mass: 454.47574
• Monoisotopic Mass: 454.18523457
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C23H26N4O6/c1-3-23(16-6-8-26(9-7-16)20(28)17-10-14(2)33-25-17)21(29)27(22(30)24-23)12-15-4-5-18-19(11-15)32-13-31-18/h4-5,10-11,16H,3,6-9,12-13H2,1-2H3,(H,24,30)
• InChIKey: CWGFIZGKAKOFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656629
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8068365
• LogD (pH = 7.4): 1.8066018
• Log P: 1.8068395
• Molar Refractivity: 116.7354 cm^3
• Polarizability: 44.335155 Å^3
• Polar Surface Area: 114.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -4.62
• Polar Surface Area: 114.21 Å^2
• Rotatable Bonds: 4