methyl 4-({4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase ID: 387662
• Molecular Formular: C24H25ClN2O4
• Molecular Mass: 440.9193
• Monoisotopic Mass: 440.15028497
• SMILES: C1(C(=O)N2CCC(=O)N(Cc3ccc(C(=O)OC)cc3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CCC1=O)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-31-22(29)18-4-2-17(3-5-18)16-27-15-14-26(13-10-21(27)28)23(30)24(11-12-24)19-6-8-20(25)9-7-19/h2-9H,10-16H2,1H3
• InChIKey: CUFPMBVXHMNEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({4-[1-(4-chlorophenyl)cyclopropanecarbonyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• Synonyms: methyl 4-[(4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-7-oxo-1,4-diazepan-1-yl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4025536
• LogD (pH = 7.4): 3.4025536
• Log P: 3.4025536
• Molar Refractivity: 118.1278 cm^3
• Polarizability: 45.599236 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -3.79
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5