3-(5-acetyl-2-ethoxyphenyl)-1-[3-(pyridin-3-yl)propyl]urea

• ChemBase ID: 362964
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)NCCCc1cnccc1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCCc1cccnc1)C(=O)C
• InChI: InChI=1S/C19H23N3O3/c1-3-25-18-9-8-16(14(2)23)12-17(18)22-19(24)21-11-5-7-15-6-4-10-20-13-15/h4,6,8-10,12-13H,3,5,7,11H2,1-2H3,(H2,21,22,24)
• InChIKey: RLZKILDXWXTFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-acetyl-2-ethoxyphenyl)-1-[3-(pyridin-3-yl)propyl]urea
• IUPAC Traditional name: 3-(5-acetyl-2-ethoxyphenyl)-1-[3-(pyridin-3-yl)propyl]urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-(3-pyridin-3-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.838766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0054457
• LogD (pH = 7.4): 2.0965552
• Log P: 2.0979016
• Molar Refractivity: 97.9207 cm^3
• Polarizability: 36.817142 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -2.64
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8