3-(2H-1,3-benzodioxol-5-yl)-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)urea

• ChemBase ID: 481216
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)Nc2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C20H21N3O4/c24-19-6-3-9-23(19)12-15-5-2-1-4-14(15)11-21-20(25)22-16-7-8-17-18(10-16)27-13-26-17/h1-2,4-5,7-8,10H,3,6,9,11-13H2,(H2,21,22,25)
• InChIKey: LTQNPRWKPKIEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)urea
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)urea
• Synonyms: N-1,3-benzodioxol-5-yl-N'-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.618828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8440874
• LogD (pH = 7.4): 1.8440871
• Log P: 1.8440874
• Molar Refractivity: 100.5831 cm^3
• Polarizability: 38.10436 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.83
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5