N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 729859
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(cc3c(c2)OCCO3)OC)ccc1C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H23N3O5/c1-13-3-4-14(9-16(13)24-6-5-22-21(24)26)20(25)23-12-15-10-18-19(11-17(15)27-2)29-8-7-28-18/h3-4,9-11H,5-8,12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: TUWXFQBJONUYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4612998
• LogD (pH = 7.4): 1.4612999
• Log P: 1.4613
• Molar Refractivity: 106.6908 cm^3
• Polarizability: 40.361282 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -3.2
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5