2-[2-(furan-2-yl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 505254
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c12c([nH]c(n1)CCc1occc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCc1ccco1)(C)C
• InChI: InChI=1S/C15H19N3O2/c1-15(2)8-11-13(14(19)16-9-15)18-12(17-11)6-5-10-4-3-7-20-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: FUHKTDAIIHBPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-yl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[2-(furan-2-yl)ethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[2-(2-furyl)ethyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902319
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6017572
• LogD (pH = 7.4): 1.6114427
• Log P: 1.6127794
• Molar Refractivity: 75.7362 cm^3
• Polarizability: 28.471094 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.07
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3