4-[(3-chlorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-5-one

• ChemBase ID: 548336
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: N1(C(=O)CCN(C(=O)c2cc(OCC=C)ccc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-2-13-28-20-8-4-6-18(15-20)22(27)24-10-9-21(26)25(12-11-24)16-17-5-3-7-19(23)14-17/h2-8,14-15H,1,9-13,16H2
• InChIKey: JLJVMWSYMRXNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-chlorophenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]-1,4-diazepan-5-one
• Synonyms: 1-[3-(allyloxy)benzoyl]-4-(3-chlorobenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.05
• LOG S: -3.77
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 110.4037 cm^3
• Polarizability: 42.109146 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3572152
• LogD (pH = 7.4): 3.3572152
• Log P: 3.3572152