N-(5-acetamido-2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 665067
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1C)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-6-7-19(23-17(2)27)13-20(16)24-21(28)26-10-4-9-25(11-12-26)15-18-5-3-8-22-14-18/h3,5-8,13-14H,4,9-12,15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: SCQJWHAOFFRTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-methylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-methylphenyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.256632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41597453
• LogD (pH = 7.4): 1.1831577
• Log P: 1.4897746
• Molar Refractivity: 112.6665 cm^3
• Polarizability: 41.685085 Å^3
• Polar Surface Area: 77.57 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: 1.05
• LOG S: -1.58
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4