1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3,3-dimethylurea

• ChemBase ID: 741379
• Molecular Formular: C10H10F2N2O3
• Molecular Mass: 244.1948064
• Monoisotopic Mass: 244.06594863
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N(C)C)(F)F
• Canonical SMILES: CN(C(=O)Nc1cccc2c1OC(O2)(F)F)C
• InChI: InChI=1S/C10H10F2N2O3/c1-14(2)9(15)13-6-4-3-5-7-8(6)17-10(11,12)16-7/h3-5H,1-2H3,(H,13,15)
• InChIKey: AMKGLMNZRKRDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.547067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3407402
• LogD (pH = 7.4): 2.3407114
• Log P: 2.3407407
• Molar Refractivity: 53.2279 cm^3
• Polarizability: 20.364517 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.18
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1