1-[4-(furan-2-yl)phenyl]-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 738162
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)(Nc1ccc(c2occc2)cc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H24N2O3/c1-21(12-2-5-17-6-3-13-23-17)19(22)20-16-10-8-15(9-11-16)18-7-4-14-24-18/h4,7-11,14,17H,2-3,5-6,12-13H2,1H3,(H,20,22)
• InChIKey: XQXRBUDUGMLRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0281463
• LogD (pH = 7.4): 3.0281453
• Log P: 3.0281463
• Molar Refractivity: 94.6829 cm^3
• Polarizability: 37.01156 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.26
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6