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

• ChemBase ID: 543344
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c([nH]c(n1)CO)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CO
• InChI: InChI=1S/C15H17N3O3/c1-21-12-5-3-2-4-10(12)9-6-11-14(15(20)16-7-9)18-13(8-19)17-11/h2-5,9,19H,6-8H2,1H3,(H,16,20)(H,17,18)
• InChIKey: CIWVEDGOLJODFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.139576
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2081897
• LogD (pH = 7.4): 0.20351776
• Log P: 0.21041553
• Molar Refractivity: 77.7307 cm^3
• Polarizability: 29.304634 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.19
• LOG S: -2.44
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3