1-(1H-1,3-benzodiazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 863929
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(=O)CCN(C(=O)c2cc3nc[nH]c3cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H24N4O2/c1-2-18-14-25(22(28)17-8-9-19-20(12-17)24-15-23-19)11-10-21(27)26(18)13-16-6-4-3-5-7-16/h3-9,12,15,18H,2,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: GMMBFPCWEGQRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-(1H-benzimidazol-5-ylcarbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3101914
• LogD (pH = 7.4): 2.403557
• Log P: 2.4049475
• Molar Refractivity: 107.8263 cm^3
• Polarizability: 42.28626 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -3.33
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4