1-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase ID: 840319
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H21ClN2O/c1-15-5-2-3-6-18(15)21-11-4-12-22(14-13-21)19(23)16-7-9-17(20)10-8-16/h2-3,5-10H,4,11-14H2,1H3
• InChIKey: PASMDESUQBPPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,4-diazepane
• Synonyms: 1-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0602093
• LogD (pH = 7.4): 4.1850553
• Log P: 4.186904
• Molar Refractivity: 96.1898 cm^3
• Polarizability: 36.002792 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.31
• LOG S: -4.42
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2