3-[2-(2-hydroxyethoxy)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase ID: 851761
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: c1(cc2c(cc1C)OCCO2)NC(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C14H20N2O5/c1-10-8-12-13(21-7-6-20-12)9-11(10)16-14(18)15-2-4-19-5-3-17/h8-9,17H,2-7H2,1H3,(H2,15,16,18)
• InChIKey: WIURXDXWLJZVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-hydroxyethoxy)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC Traditional name: 3-[2-(2-hydroxyethoxy)ethyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• Synonyms: N-[2-(2-hydroxyethoxy)ethyl]-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.848509
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3905631
• LogD (pH = 7.4): 0.39056295
• Log P: 0.3905631
• Molar Refractivity: 77.8288 cm^3
• Polarizability: 29.337624 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.55
• LOG S: -1.83
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 6