1-(2-methylpropyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 374539
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C24H29N3O5/c1-16(2)10-26-11-18(31-14-17-6-3-4-9-25-17)12-27(13-22(26)29)24(30)19-15-32-21-8-5-7-20(28)23(19)21/h3-4,6,9,15-16,18H,5,7-8,10-14H2,1-2H3
• InChIKey: GRKHOISGYFYPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-4-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037984
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2675526
• LogD (pH = 7.4): 1.275588
• Log P: 1.2756915
• Molar Refractivity: 117.866 cm^3
• Polarizability: 45.05862 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.87
• LOG S: -2.27
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5