3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(5-methoxy-2-methylphenyl)-3-methylurea

• ChemBase ID: 599383
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(Nc1cc(ccc1C)OC)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1cc(OC)ccc1C)C
• InChI: InChI=1S/C16H24N2O3/c1-12-5-6-13(21-3)9-14(12)17-15(20)18(2)10-16(11-19)7-4-8-16/h5-6,9,19H,4,7-8,10-11H2,1-3H3,(H,17,20)
• InChIKey: VAKRPLLCBZXNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(5-methoxy-2-methylphenyl)-3-methylurea
• IUPAC Traditional name: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(5-methoxy-2-methylphenyl)-3-methylurea
• Synonyms: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N'-(5-methoxy-2-methylphenyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.0028877
• Log P: 2.0028884
• Molar Refractivity: 83.6113 cm^3
• Polarizability: 31.572292 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.148171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0028884

供应商提供(Chembridge)

• Log P: 2.15
• LOG S: -3.17
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2