3-(1,3-dihydro-2-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase ID: 777122
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(Nc1cc2c(cc1)COC2)NCC1OCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCC1CCCO1
• InChI: InChI=1S/C14H18N2O3/c17-14(15-7-13-2-1-5-19-13)16-12-4-3-10-8-18-9-11(10)6-12/h3-4,6,13H,1-2,5,7-9H2,(H2,15,16,17)
• InChIKey: OEVUXVIFQGTDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-(oxolan-2-ylmethyl)urea
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1466798
• LogD (pH = 7.4): 1.1466794
• Log P: 1.1466798
• Molar Refractivity: 72.8708 cm^3
• Polarizability: 27.327345 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -1.75
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3