3-(5-acetyl-2-ethoxyphenyl)-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea

• ChemBase ID: 554121
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)N[C@H](Cc1ccc(cc1)O)CO
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N[C@H](Cc1ccc(cc1)O)CO)C(=O)C
• InChI: InChI=1S/C20H24N2O5/c1-3-27-19-9-6-15(13(2)24)11-18(19)22-20(26)21-16(12-23)10-14-4-7-17(25)8-5-14/h4-9,11,16,23,25H,3,10,12H2,1-2H3,(H2,21,22,26)/t16-/m1/s1
• InChIKey: DPEQRCVHTBGJHA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-acetyl-2-ethoxyphenyl)-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea
• IUPAC Traditional name: 3-(5-acetyl-2-ethoxyphenyl)-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-[(1R)-2-hydroxy-1-(4-hydroxybenzyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.502153
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.937062
• LogD (pH = 7.4): 1.9337063
• Log P: 1.937105
• Molar Refractivity: 103.42 cm^3
• Polarizability: 38.959568 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.44
• LOG S: -3.42
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 8