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

• ChemBase ID: 490984
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1cscc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccsc1
• InChI: InChI=1S/C18H17N3O2S/c1-23-15-5-3-2-4-13(15)12-8-14-16(18(22)19-9-12)21-17(20-14)11-6-7-24-10-11/h2-7,10,12H,8-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: XZRGWYCKBBGSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.230907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7065227
• LogD (pH = 7.4): 2.7041922
• Log P: 2.709811
• Molar Refractivity: 103.7952 cm^3
• Polarizability: 35.740604 Å^3
• Polar Surface Area: 67.01 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: 2.87
• LOG S: -5.21
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3