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

• ChemBase ID: 718542
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c12nc([nH]c1CCCNC2=O)COC
• Canonical SMILES: COCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C9H13N3O2/c1-14-5-7-11-6-3-2-4-10-9(13)8(6)12-7/h2-5H2,1H3,(H,10,13)(H,11,12)
• InChIKey: KZSNDQCORBZBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.505295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4883696
• LogD (pH = 7.4): -0.5162208
• Log P: -0.4875635
• Molar Refractivity: 51.4521 cm^3
• Polarizability: 19.211609 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.45
• LOG S: -1.55
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2