3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea

• ChemBase ID: 716534
• Molecular Formular: C16H16F2N2O5
• Molecular Mass: 354.3054464
• Monoisotopic Mass: 354.10272806
• SMILES: C1(Oc2c(O1)ccc(c2)NC(=O)NCC(Cc1occc1)CO)(F)F
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C16H16F2N2O5/c17-16(18)24-13-4-3-11(7-14(13)25-16)20-15(22)19-8-10(9-21)6-12-2-1-5-23-12/h1-5,7,10,21H,6,8-9H2,(H2,19,20,22)
• InChIKey: MWGLOAFXHOYCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• IUPAC Traditional name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• Synonyms: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[3-(2-furyl)-2-(hydroxymethyl)propyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.96 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: 3.33
• LOG S: -4.63

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.448465
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4489577
• LogD (pH = 7.4): 2.4489574
• Log P: 2.4489577
• Molar Refractivity: 81.1462 cm^3
• Polarizability: 31.120667 Å^3
• Polar Surface Area: 92.96 Å^2