1-[(1-hydroxycyclohexyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase ID: 655125
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCC2(O)CCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H26N4O3/c1-21-11-12-22(17(21)24)15-7-5-14(6-8-15)20-16(23)19-13-18(25)9-3-2-4-10-18/h5-8,25H,2-4,9-13H2,1H3,(H2,19,20,23)
• InChIKey: JVWGZYURYWTZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-hydroxycyclohexyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 1-[(1-hydroxycyclohexyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573822
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.178082
• LogD (pH = 7.4): 1.1780818
• Log P: 1.178082
• Molar Refractivity: 96.1705 cm^3
• Polarizability: 36.279846 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.52
• LOG S: -3.02
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 4