2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylpyridine-3-carboxamide

• ChemBase ID: 648808
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CCN(c2c(C(=O)NC)cccn2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncccc1C(=O)NC
• InChI: InChI=1S/C21H26N4O2/c1-3-17-15-24(20-18(21(27)22-2)10-7-12-23-20)13-11-19(26)25(17)14-16-8-5-4-6-9-16/h4-10,12,17H,3,11,13-15H2,1-2H3,(H,22,27)
• InChIKey: AGCOMCQEXPMYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylpyridine-3-carboxamide
• Synonyms: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2386432
• LogD (pH = 7.4): 2.3777199
• Log P: 2.3798423
• Molar Refractivity: 106.6043 cm^3
• Polarizability: 40.049393 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.41
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5