4-benzyl-1-(3-chloro-4-hydroxybenzoyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 723877
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: N1(C(=O)CCN(C(=O)c2cc(c(cc2)O)Cl)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H23ClN2O3/c1-2-17-14-23(21(27)16-8-9-19(25)18(22)12-16)11-10-20(26)24(17)13-15-6-4-3-5-7-15/h3-9,12,17,25H,2,10-11,13-14H2,1H3
• InChIKey: SAKNYZJBNVCTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(3-chloro-4-hydroxybenzoyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-(3-chloro-4-hydroxybenzoyl)-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-(3-chloro-4-hydroxybenzoyl)-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.954314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4042888
• LogD (pH = 7.4): 2.8495393
• Log P: 3.4191687
• Molar Refractivity: 105.7015 cm^3
• Polarizability: 40.468185 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.87
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4