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

• ChemBase ID: 576103
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1occc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCc1ccco1
• InChI: InChI=1S/C13H15N3O2/c17-13-12-10(4-1-7-14-13)15-11(16-12)6-5-9-3-2-8-18-9/h2-3,8H,1,4-7H2,(H,14,17)(H,15,16)
• InChIKey: SCLMMZXAKIDNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.16
• LOG S: -1.98
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.8586606
• LogD (pH = 7.4): 0.86849946
• Log P: 0.8698057
• Molar Refractivity: 66.8665 cm^3
• Polarizability: 24.804256 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.91413
• H Acceptors: 2
• H Donor: 2