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

• ChemBase ID: 439543
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1c(OC(C)C)c(Cl)ccc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cccc(c1OC(C)C)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-5-13(16-19-9-11(4)20-16)21-17(23)22-14-8-6-7-12(18)15(14)24-10(2)3/h6-10,13H,5H2,1-4H3,(H,19,20)(H2,21,22,23)
• InChIKey: XWDFKBRKZDUZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-(3-chloro-2-isopropoxyphenyl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• Synonyms: N-(3-chloro-2-isopropoxyphenyl)-N'-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777254
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6429727
• LogD (pH = 7.4): 3.206291
• Log P: 3.2226694
• Molar Refractivity: 95.4336 cm^3
• Polarizability: 36.3137 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.79
• LOG S: -5.0
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6