3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase ID: 686870
• Molecular Formular: C13H14F2N2O4
• Molecular Mass: 300.2580664
• Monoisotopic Mass: 300.09216338
• SMILES: C1(Oc2c(O1)cccc2NC(=O)NCC1OCCC1)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1OC(O2)(F)F)NCC1CCCO1
• InChI: InChI=1S/C13H14F2N2O4/c14-13(15)20-10-5-1-4-9(11(10)21-13)17-12(18)16-7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H2,16,17,18)
• InChIKey: LQLNQYWYBVJYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(oxolan-2-ylmethyl)urea
• Synonyms: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.614794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5356534
• LogD (pH = 7.4): 2.5356286
• Log P: 2.5356536
• Molar Refractivity: 66.5859 cm^3
• Polarizability: 25.856728 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.52
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 3