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

• ChemBase ID: 514716
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12nc(c3nnc(s3)CC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: CCc1nnc(s1)c1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N5O2S/c1-3-14-22-23-18(26-14)16-20-13-8-11(9-19-17(24)15(13)21-16)10-5-4-6-12(7-10)25-2/h4-7,11H,3,8-9H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: JMRDKFBCDBMMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.241229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.898636
• LogD (pH = 7.4): 1.5885634
• Log P: 1.9055606
• Molar Refractivity: 121.0536 cm^3
• Polarizability: 37.002964 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -3.65
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4