1-(3-benzylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea

• ChemBase ID: 332140
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-24(16-22(17-25)10-12-27-13-11-22)21(26)23-20-9-5-8-19(15-20)14-18-6-3-2-4-7-18/h2-9,15,25H,10-14,16-17H2,1H3,(H,23,26)
• InChIKey: DHPPOPOLLPRDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• IUPAC Traditional name: 1-(3-benzylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• Synonyms: N'-(3-benzylphenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9355733
• LogD (pH = 7.4): 2.9355729
• Log P: 2.9355733
• Molar Refractivity: 108.5946 cm^3
• Polarizability: 41.17333 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: 2.58
• LOG S: -4.09
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6