1-(2H-1,3-benzodioxol-5-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase ID: 419277
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N2O5/c1-2-16(10-6-19-7-11(10)17)14(18)15-9-3-4-12-13(5-9)21-8-20-12/h3-5,10-11,17H,2,6-8H2,1H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: NLKAHDQWFJTRLL-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• Synonyms: N'-1,3-benzodioxol-5-yl-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51573586
• LogD (pH = 7.4): 0.51573527
• Log P: 0.51573586
• Molar Refractivity: 74.6138 cm^3
• Polarizability: 28.697609 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.04
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3