4-benzyl-3-ethyl-1-[4-(methylamino)benzoyl]-1,4-diazepan-5-one

• ChemBase ID: 498938
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(NC)cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(cc1)NC
• InChI: InChI=1S/C22H27N3O2/c1-3-20-16-24(22(27)18-9-11-19(23-2)12-10-18)14-13-21(26)25(20)15-17-7-5-4-6-8-17/h4-12,20,23H,3,13-16H2,1-2H3
• InChIKey: ZDMCYRPQPWPWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[4-(methylamino)benzoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[4-(methylamino)benzoyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[4-(methylamino)benzoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.58601
• LogD (pH = 7.4): 2.5913985
• Log P: 2.5914676
• Molar Refractivity: 109.1096 cm^3
• Polarizability: 40.944523 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.8
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5