1-(2-methylpropyl)-4-(2-phenoxyacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 313270
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(=O)CN(C(=O)COc2ccccc2)CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C23H29N3O4/c1-18(2)12-25-13-21(29-16-19-7-6-10-24-11-19)14-26(15-22(25)27)23(28)17-30-20-8-4-3-5-9-20/h3-11,18,21H,12-17H2,1-2H3
• InChIKey: YJKVOVQQJSBNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-(2-phenoxyacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-(2-phenoxyacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-4-(phenoxyacetyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.47712
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5845832
• LogD (pH = 7.4): 1.6439053
• Log P: 1.6447307
• Molar Refractivity: 112.8662 cm^3
• Polarizability: 44.18358 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.23
• LOG S: -1.76
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7