2-(1-benzofuran-5-carbonyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 628781
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C17H20N2O2/c20-17(14-4-5-16-13(11-14)6-10-21-16)19-9-2-8-18-7-1-3-15(18)12-19/h4-6,10-11,15H,1-3,7-9,12H2
• InChIKey: VIZYVSNOYLJQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-5-carbonyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: 2-(1-benzofuran-5-carbonyl)-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: 2-(1-benzofuran-5-ylcarbonyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.5976117
• LogD (pH = 7.4): -0.36367428
• Log P: 1.8030055
• Molar Refractivity: 81.8976 cm^3
• Polarizability: 32.343292 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.91
• LOG S: -1.14
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3