3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 601025
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c23-20(21-11-14-7-8-18-19(10-14)27-13-26-18)22-16-5-1-2-6-17(16)25-12-15-4-3-9-24-15/h1-2,5-8,10,15H,3-4,9,11-13H2,(H2,21,22,23)
• InChIKey: BETOHJUSXRFUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.968225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7097108
• LogD (pH = 7.4): 2.7096999
• Log P: 2.709711
• Molar Refractivity: 99.5918 cm^3
• Polarizability: 38.275948 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -4.02
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 6