4-[(3-oxo-1,4-diazepan-1-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]benzamide

• ChemBase ID: 539206
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1c(OC(C)C)cccc1)c1ccc(CN2CC(=O)NCCC2)cc1
• Canonical SMILES: O=C1NCCCN(C1)Cc1ccc(cc1)C(=O)Nc1ccccc1OC(C)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)28-20-7-4-3-6-19(20)24-22(27)18-10-8-17(9-11-18)14-25-13-5-12-23-21(26)15-25/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: RZAACJHEEKSSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-oxo-1,4-diazepan-1-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]benzamide
• IUPAC Traditional name: N-(2-isopropoxyphenyl)-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzamide
• Synonyms: N-(2-isopropoxyphenyl)-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9348293
• LogD (pH = 7.4): 2.2710047
• Log P: 2.4053907
• Molar Refractivity: 111.4647 cm^3
• Polarizability: 42.18794 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.9
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6