N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 710853
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2cc3c(OCO3)cc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O4/c1-13-2-4-15(11-16(13)23-9-8-22-20(23)25)19(24)21-7-6-14-3-5-17-18(10-14)27-12-26-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: GTUFMWFOQHUYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.017733
• LogD (pH = 7.4): 2.0177333
• Log P: 2.0177333
• Molar Refractivity: 99.7921 cm^3
• Polarizability: 37.821445 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: 1.57
• LOG S: -3.22
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5