5-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 430376
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: N1(C(=O)CCN(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C22H24N4O3/c1-2-17-14-25(11-10-20(27)26(17)13-15-6-4-3-5-7-15)21(28)16-8-9-18-19(12-16)24-22(29)23-18/h3-9,12,17H,2,10-11,13-14H2,1H3,(H2,23,24,29)
• InChIKey: HFFMRRFQUPQZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5109825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2908528
• LogD (pH = 7.4): 2.2908497
• Log P: 2.290853
• Molar Refractivity: 112.8526 cm^3
• Polarizability: 41.408188 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -3.39
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4