1-(5-acetyl-2-ethoxyphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase ID: 576785
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1OCC)C(=O)C)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O3/c1-5-10-23(13-18-20-9-11-22(18)4)19(25)21-16-12-15(14(3)24)7-8-17(16)26-6-2/h7-9,11-12H,5-6,10,13H2,1-4H3,(H,21,25)
• InChIKey: XBUCNNRFRDKVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethoxyphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC Traditional name: 1-(5-acetyl-2-ethoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• Synonyms: N'-(5-acetyl-2-ethoxyphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3155882
• LogD (pH = 7.4): 1.8460734
• Log P: 1.8637229
• Molar Refractivity: 102.0694 cm^3
• Polarizability: 38.143013 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.85
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8