6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylpyridine-3-carboxamide

• ChemBase ID: 763753
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)CCN(c2ncc(C(=O)NCC)cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-3-19-16-25(20-11-10-18(14-24-20)22(28)23-4-2)13-12-21(27)26(19)15-17-8-6-5-7-9-17/h5-11,14,19H,3-4,12-13,15-16H2,1-2H3,(H,23,28)
• InChIKey: DSQIDKNFJCVKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylpyridine-3-carboxamide
• Synonyms: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6506844
• LogD (pH = 7.4): 2.7354465
• Log P: 2.7366502
• Molar Refractivity: 111.3529 cm^3
• Polarizability: 41.888386 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.39
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6