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

• ChemBase ID: 593385
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c12nc(c3nc(no3)Cc3sccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)Cc1cccs1)(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-16(2)7-10-12(14(22)17-8-16)20-13(18-10)15-19-11(21-23-15)6-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: GDQSXVVBAASZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6661744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5239122
• LogD (pH = 7.4): 1.9044185
• Log P: 2.709897
• Molar Refractivity: 111.347 cm^3
• Polarizability: 33.300213 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -3.88
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 3