1-(5-acetyl-2-ethoxyphenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea

• ChemBase ID: 862421
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)NCCc1ncsc1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCc1cscn1)C(=O)C
• InChI: InChI=1S/C16H19N3O3S/c1-3-22-15-5-4-12(11(2)20)8-14(15)19-16(21)17-7-6-13-9-23-10-18-13/h4-5,8-10H,3,6-7H2,1-2H3,(H2,17,19,21)
• InChIKey: FMVSYGRBYFYPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethoxyphenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
• IUPAC Traditional name: 1-(5-acetyl-2-ethoxyphenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-[2-(1,3-thiazol-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.837244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5593323
• LogD (pH = 7.4): 1.5596027
• Log P: 1.5596215
• Molar Refractivity: 90.1072 cm^3
• Polarizability: 33.694202 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.26
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7