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

• ChemBase ID: 790581
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1cc(ccc1OC)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-23(14-21(15-24)11-6-12-21)20(25)22-18-13-17(9-10-19(18)26-2)16-7-4-3-5-8-16/h3-5,7-10,13,24H,6,11-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: XZSWSCYMRMIXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(2-methoxy-5-phenylphenyl)-3-methylurea
• IUPAC Traditional name: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-(2-methoxy-5-phenylphenyl)-3-methylurea
• Synonyms: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N'-(4-methoxybiphenyl-3-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1366923
• LogD (pH = 7.4): 3.1366768
• Log P: 3.1366925
• Molar Refractivity: 103.7063 cm^3
• Polarizability: 40.753574 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.2
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6