3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase ID: 642383
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc2c(=O)ccoc2cc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1ccc2c(c1)c(=O)cco2)C)C
• InChI: InChI=1S/C18H20N4O4/c1-11(2)8-16-20-17(26-21-16)10-22(3)18(24)19-12-4-5-15-13(9-12)14(23)6-7-25-15/h4-7,9,11H,8,10H2,1-3H3,(H,19,24)
• InChIKey: DCHHUQYHFWYHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC Traditional name: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-oxochromen-6-yl)urea
• Synonyms: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-(4-oxo-4H-chromen-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.54864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8031266
• LogD (pH = 7.4): 2.8031263
• Log P: 2.8031266
• Molar Refractivity: 97.5778 cm^3
• Polarizability: 35.524586 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -3.16
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 5