3-butyl-1-{4-[4-(morpholine-4-carbonyl)pyridin-2-yl]phenyl}urea

• ChemBase ID: 704318
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCOCC1)c1cc(ncc1)c1ccc(NC(=O)NCCCC)cc1
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-2-3-9-23-21(27)24-18-6-4-16(5-7-18)19-15-17(8-10-22-19)20(26)25-11-13-28-14-12-25/h4-8,10,15H,2-3,9,11-14H2,1H3,(H2,23,24,27)
• InChIKey: FSRNFHGYFKOWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-{4-[4-(morpholine-4-carbonyl)pyridin-2-yl]phenyl}urea
• IUPAC Traditional name: 3-butyl-1-{4-[4-(morpholine-4-carbonyl)pyridin-2-yl]phenyl}urea
• Synonyms: N-butyl-N'-{4-[4-(morpholin-4-ylcarbonyl)pyridin-2-yl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.274621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.319137
• LogD (pH = 7.4): 2.319871
• Log P: 2.319881
• Molar Refractivity: 108.9216 cm^3
• Polarizability: 42.077374 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.12
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6