N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 389596
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc3c(OCCCO3)cc2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H23N3O4/c1-14-3-5-16(12-17(14)24-8-7-22-21(24)26)20(25)23-13-15-4-6-18-19(11-15)28-10-2-9-27-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: ZVSTYEKHSBPXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6789309
• LogD (pH = 7.4): 1.678931
• Log P: 1.678931
• Molar Refractivity: 105.093 cm^3
• Polarizability: 39.657593 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: 1.84
• LOG S: -3.55
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4