methyl 3-{[4-(1-benzofuran-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase ID: 824496
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(C(=O)OC)ccc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H22N2O5/c1-29-23(28)18-7-4-5-16(13-18)15-25-12-11-24(10-9-21(25)26)22(27)20-14-17-6-2-3-8-19(17)30-20/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: SKBGLDOPJWUMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-(1-benzofuran-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 3-{[4-(1-benzofuran-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• Synonyms: methyl 3-{[4-(1-benzofuran-2-ylcarbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2621934
• LogD (pH = 7.4): 2.2621934
• Log P: 2.2621934
• Molar Refractivity: 110.7169 cm^3
• Polarizability: 43.090965 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -3.52
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 4