2-(5-acetylthiophen-3-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 557709
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: C(=O)(N1CCN(C(=O)Cc2cc(sc2)C(=O)C)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O4S/c1-13(21)16-10-14(12-25-16)11-17(22)19-5-3-6-20(8-7-19)18(23)15-4-2-9-24-15/h2,4,9-10,12H,3,5-8,11H2,1H3
• InChIKey: FUIPGZFZPWGHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(4-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.54
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.84

JChem

• Molar Refractivity: 94.522 cm^3
• Polarizability: 35.49009 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.921623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7703272
• LogD (pH = 7.4): 0.7703272
• Log P: 0.77032727