3-(pentan-2-yl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase ID: 400410
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(Nc1ccc(cc1)OCCc1ncccc1)NC(CCC)C
• Canonical SMILES: CCCC(NC(=O)Nc1ccc(cc1)OCCc1ccccn1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-6-15(2)21-19(23)22-17-8-10-18(11-9-17)24-14-12-16-7-4-5-13-20-16/h4-5,7-11,13,15H,3,6,12,14H2,1-2H3,(H2,21,22,23)
• InChIKey: OWHGYHUMOMQGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentan-2-yl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC Traditional name: 3-(pentan-2-yl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• Synonyms: N-(1-methylbutyl)-N'-[4-(2-pyridin-2-ylethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1885195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3212178
• LogD (pH = 7.4): 3.506165
• Log P: 3.5091748
• Molar Refractivity: 95.8829 cm^3
• Polarizability: 36.684753 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -2.92
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8