4-benzyl-3-ethyl-1-(2-hydroxy-4-methoxybenzoyl)-1,4-diazepan-5-one

• ChemBase ID: 439968
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C22H26N2O4/c1-3-17-15-23(22(27)19-10-9-18(28-2)13-20(19)25)12-11-21(26)24(17)14-16-7-5-4-6-8-16/h4-10,13,17,25H,3,11-12,14-15H2,1-2H3
• InChIKey: QCKYLFCJPOAIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(2-hydroxy-4-methoxybenzoyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(2-hydroxy-4-methoxybenzoyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(2-hydroxy-4-methoxybenzoyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.088923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3063436
• LogD (pH = 7.4): 3.2272599
• Log P: 3.307453
• Molar Refractivity: 107.3599 cm^3
• Polarizability: 41.09271 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.06
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5