4-benzyl-3-ethyl-1-(2-methoxy-2-methylpropanoyl)-1,4-diazepan-5-one

• ChemBase ID: 720098
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CCN(C(=O)C(OC)(C)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-5-16-14-20(18(23)19(2,3)24-4)12-11-17(22)21(16)13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3
• InChIKey: PYRQWIARBKEXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0919235
• LogD (pH = 7.4): 2.0919235
• Log P: 2.0919235
• Molar Refractivity: 93.9059 cm^3
• Polarizability: 36.64692 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.58
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5