2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

• ChemBase ID: 831852
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(cc2c(c1)OCCO2)OC)C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H21N3O6/c1-19-11(16(22)20(2)17(19)23)7-15(21)18-9-10-6-13-14(8-12(10)24-3)26-5-4-25-13/h6,8,11H,4-5,7,9H2,1-3H3,(H,18,21)
• InChIKey: XKKGJKJJHZIXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
• Synonyms: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5792482
• LogD (pH = 7.4): -0.57924825
• Log P: -0.5792482
• Molar Refractivity: 90.1209 cm^3
• Polarizability: 34.92871 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.29
• LOG S: -2.06
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 5