3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[4-(2-methylpropoxy)phenyl]urea

• ChemBase ID: 426301
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C(=O)(Nc1ccc(OCC(C)C)cc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)N(CCCc1nccn1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)14-25-17-9-7-16(8-10-17)21-19(24)23(4)12-5-6-18-20-11-13-22(18)3/h7-11,13,15H,5-6,12,14H2,1-4H3,(H,21,24)
• InChIKey: XKCHWVDWYBNIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[4-(2-methylpropoxy)phenyl]urea
• IUPAC Traditional name: 3-methyl-3-[3-(1-methylimidazol-2-yl)propyl]-1-[4-(2-methylpropoxy)phenyl]urea
• Synonyms: N'-(4-isobutoxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1063526
• LogD (pH = 7.4): 2.801363
• Log P: 2.8399143
• Molar Refractivity: 100.844 cm^3
• Polarizability: 38.077087 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.77
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8