3-[3-(furan-2-yl)propyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase ID: 841644
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NCCCc1occc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCCc1ccco1
• InChI: InChI=1S/C19H25N3O3/c23-19(20-9-1-3-18-4-2-12-25-18)21-17-7-5-16(6-8-17)15-22-10-13-24-14-11-22/h2,4-8,12H,1,3,9-11,13-15H2,(H2,20,21,23)
• InChIKey: GCXIFNWNEYWRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)propyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(furan-2-yl)propyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• Synonyms: N-[3-(2-furyl)propyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8306359
• LogD (pH = 7.4): 2.080644
• Log P: 2.1860251
• Molar Refractivity: 98.6251 cm^3
• Polarizability: 37.180458 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.28
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7