1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[3-(1H-imidazol-1-yl)propyl]urea

• ChemBase ID: 821682
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: c1(cc(N2CCOCC2)ccc1Cl)NC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCCn1cncc1
• InChI: InChI=1S/C17H22ClN5O2/c18-15-3-2-14(23-8-10-25-11-9-23)12-16(15)21-17(24)20-4-1-6-22-7-5-19-13-22/h2-3,5,7,12-13H,1,4,6,8-11H2,(H2,20,21,24)
• InChIKey: UVDNCZRENITTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[3-(1H-imidazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[3-(imidazol-1-yl)propyl]urea
• Synonyms: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.117888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0287235
• LogD (pH = 7.4): 1.4928882
• Log P: 1.5615615
• Molar Refractivity: 99.6082 cm^3
• Polarizability: 36.820454 Å^3
• Polar Surface Area: 71.42 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: 1.33
• LOG S: -2.99
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6