1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 765586
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(N1CCN(C(=O)CCc2ccncc2)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)CCc1ccncc1
• InChI: InChI=1S/C18H21N3O3/c22-17(5-4-15-6-8-19-9-7-15)20-10-2-11-21(13-12-20)18(23)16-3-1-14-24-16/h1,3,6-9,14H,2,4-5,10-13H2
• InChIKey: PXKJFXXHDUCQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 1-(2-furoyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41012883
• LogD (pH = 7.4): 0.5249536
• Log P: 0.5266946
• Molar Refractivity: 89.6734 cm^3
• Polarizability: 33.96504 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -0.99
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4