methyl 3-[4-(2-fluorobenzoyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase ID: 494557
• Molecular Formular: C22H24FN3O5
• Molecular Mass: 429.4414632
• Monoisotopic Mass: 429.1699991
• SMILES: N1(C(=O)c2c(F)cccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O5/c1-30-21(28)8-11-25-12-17(31-15-16-6-9-24-10-7-16)13-26(14-20(25)27)22(29)18-4-2-3-5-19(18)23/h2-7,9-10,17H,8,11-15H2,1H3
• InChIKey: OOSSXMDSUJQLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(2-fluorobenzoyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[4-(2-fluorobenzoyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• Synonyms: methyl 3-[4-(2-fluorobenzoyl)-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430643
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6368629
• LogD (pH = 7.4): 0.73975945
• Log P: 0.7412904
• Molar Refractivity: 109.5999 cm^3
• Polarizability: 41.97902 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -1.86
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7