N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase ID: 378742
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CN1CC(=O)NC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O5/c1-14-2-4-15(5-3-14)9-23(20(26)12-24-11-19(25)22-21(24)27)10-16-6-7-17-18(8-16)29-13-28-17/h2-8H,9-13H2,1H3,(H,22,25,27)
• InChIKey: HNHNSUDDGMFDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-(4-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4774168
• LogD (pH = 7.4): 1.474857
• Log P: 1.4774495
• Molar Refractivity: 103.6763 cm^3
• Polarizability: 39.98509 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.92
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6