1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-1,3-bis(propan-2-yl)urea

• ChemBase ID: 193427
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: C(=O)(N(C(=O)C(Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)C)C(C)C)NC(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N(C(=O)NC(C)C)C(C)C)C
• InChI: InChI=1S/C22H30N2O5/c1-8-16-11-19(25)29-20-14(6)18(10-9-17(16)20)28-15(7)21(26)24(13(4)5)22(27)23-12(2)3/h9-13,15H,8H2,1-7H3,(H,23,27)
• InChIKey: XCTPJPRZRKREBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}-1,3-bis(propan-2-yl)urea
• IUPAC Traditional name: 1-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanoyl}-1,3-diisopropylurea

Database IDs

• PubChem SID: 164249337
• PubChem CID: 4640100

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.296819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7720587
• LogD (pH = 7.4): 3.7720587
• Log P: 3.7720587
• Molar Refractivity: 110.7075 cm^3
• Polarizability: 42.67564 Å^3
• Polar Surface Area: 84.94 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds