3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-[4-methyl-3-(propan-2-yl)phenyl]urea

• ChemBase ID: 697341
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(N(CC1(CO)CCC1)C)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1ccc(c(c1)C(C)C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)16-10-15(7-6-14(16)3)19-17(22)20(4)11-18(12-21)8-5-9-18/h6-7,10,13,21H,5,8-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: OTMSPJHVDBSZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-[4-methyl-3-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(3-isopropyl-4-methylphenyl)-3-methylurea
• Synonyms: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N'-(3-isopropyl-4-methylphenyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4055688
• LogD (pH = 7.4): 3.4055688
• Log P: 3.4055688
• Molar Refractivity: 91.3389 cm^3
• Polarizability: 34.491455 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.07
• LOG S: -4.04
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5