1-[2-(furan-2-yl)azepan-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 494700
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(c2occc2)CCCCC1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CCCn1ccnc1C
• InChI: InChI=1S/C18H25N3O2/c1-15-19-10-13-20(15)11-5-9-18(22)21-12-4-2-3-7-16(21)17-8-6-14-23-17/h6,8,10,13-14,16H,2-5,7,9,11-12H2,1H3
• InChIKey: LLIRISCTSDVXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)azepan-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(furan-2-yl)azepan-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: 2-(2-furyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]azepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.38
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.97209513
• LogD (pH = 7.4): 1.7399381
• Log P: 1.985005
• Molar Refractivity: 88.9215 cm^3
• Polarizability: 34.26038 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2