1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 627080
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(C(=O)CCN(C(=O)c2cc3nn[nH]c3cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-2-17-14-25(21(28)16-8-9-18-19(12-16)23-24-22-18)11-10-20(27)26(17)13-15-6-4-3-5-7-15/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,22,23,24)
• InChIKey: CSELFQZWRXSPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4458923
• LogD (pH = 7.4): 2.3853533
• Log P: 2.4467258
• Molar Refractivity: 106.9159 cm^3
• Polarizability: 41.40683 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.68
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4