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

• ChemBase ID: 518365
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)CCN(C(=O)c2cc(c(cc2)O)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H26N2O3/c1-3-19-15-23(22(27)18-9-10-20(25)16(2)13-18)12-11-21(26)24(19)14-17-7-5-4-6-8-17/h4-10,13,19,25H,3,11-12,14-15H2,1-2H3
• InChIKey: JMESVIVQZVZCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3283422
• LogD (pH = 7.4): 3.3127105
• Log P: 3.3285456
• Molar Refractivity: 105.9379 cm^3
• Polarizability: 40.331486 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: 2.55
• LOG S: -3.47
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4