2-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 500179
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12nc(c3nc(on3)CC)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCc1onc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C18H19N5O3/c1-3-14-21-17(23-26-14)16-20-12-8-10(9-19-18(24)15(12)22-16)11-6-4-5-7-13(11)25-2/h4-7,10H,3,8-9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: ZXRRFGSEMXDAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.668437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1441529
• LogD (pH = 7.4): 1.6084938
• Log P: 2.1685622
• Molar Refractivity: 116.648 cm^3
• Polarizability: 35.208534 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.44
• LOG S: -3.0
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 4