methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase ID: 507259
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)CCN(C(=O)CCc2ccccc2)CC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-29-23(28)20-9-5-8-19(16-20)17-25-15-14-24(13-12-22(25)27)21(26)11-10-18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3
• InChIKey: BSOPFKZTZNDKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate
• Synonyms: methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6078029
• LogD (pH = 7.4): 2.607803
• Log P: 2.607803
• Molar Refractivity: 110.6507 cm^3
• Polarizability: 42.60219 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -2.89
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6