1-(2,5-dimethoxyphenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 503205
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1cc(ccc1OC)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1nccn1C)C(C)C)OC
• InChI: InChI=1S/C17H24N4O3/c1-11(2)15(16-18-8-9-21(16)3)20-17(22)19-13-10-12(23-4)6-7-14(13)24-5/h6-11,15H,1-5H3,(H2,19,20,22)
• InChIKey: CBKQFRMOTGMXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• Synonyms: N-(2,5-dimethoxyphenyl)-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.715661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6385863
• LogD (pH = 7.4): 2.1299806
• Log P: 2.1448493
• Molar Refractivity: 92.7014 cm^3
• Polarizability: 35.089138 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.58
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6