3-(6-hydroxy-6-methylheptan-2-yl)-1-(5-methoxy-2-methylphenyl)urea

• ChemBase ID: 340055
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NC(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NC(CCCC(O)(C)C)C)C
• InChI: InChI=1S/C17H28N2O3/c1-12-8-9-14(22-5)11-15(12)19-16(20)18-13(2)7-6-10-17(3,4)21/h8-9,11,13,21H,6-7,10H2,1-5H3,(H2,18,19,20)
• InChIKey: FHVLPXSXAUGRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-hydroxy-6-methylheptan-2-yl)-1-(5-methoxy-2-methylphenyl)urea
• IUPAC Traditional name: 3-(6-hydroxy-6-methylheptan-2-yl)-1-(5-methoxy-2-methylphenyl)urea
• Synonyms: N-(5-hydroxy-1,5-dimethylhexyl)-N'-(5-methoxy-2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267784
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9023526
• LogD (pH = 7.4): 2.902352
• Log P: 2.9023526
• Molar Refractivity: 89.8779 cm^3
• Polarizability: 34.136013 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.95
• LOG S: -3.97
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7