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

• ChemBase ID: 545138
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c12nc(c3nc(no3)COC)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COCc1noc(n1)c1[nH]c2c(n1)C(=O)NCC(C2)c1ccccc1OC
• InChI: InChI=1S/C18H19N5O4/c1-25-9-14-21-18(27-23-14)16-20-12-7-10(8-19-17(24)15(12)22-16)11-5-3-4-6-13(11)26-2/h3-6,10H,7-9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: FHFRYKLHYQLZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2576675
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2306383
• LogD (pH = 7.4): 0.5881627
• Log P: 1.2900224
• Molar Refractivity: 118.3487 cm^3
• Polarizability: 36.019444 Å^3
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.42
• LOG S: -2.24
• Polar Surface Area: 115.16 Å^2
• Rotatable Bonds: 5