1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 483978
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(c2cc(NC(=O)NCC3Oc4c(OC3)cccc4)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H23N3O4/c1-14-8-9-15(11-17(14)24-10-4-7-20(24)25)23-21(26)22-12-16-13-27-18-5-2-3-6-19(18)28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H2,22,23,26)
• InChIKey: HRKZPFUHDGCEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.668274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.317908
• LogD (pH = 7.4): 2.3179078
• Log P: 2.317908
• Molar Refractivity: 105.1264 cm^3
• Polarizability: 39.86349 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -4.25
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4