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

• ChemBase ID: 531548
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C20H25N3O4/c1-26-16-5-3-2-4-14(16)13-10-15-17(18(25)21-11-13)23-19(22-15)20(12-24)6-8-27-9-7-20/h2-5,13,24H,6-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: BAPUADDUAHMYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7097451
• LogD (pH = 7.4): 0.7224521
• Log P: 0.72391254
• Molar Refractivity: 101.0549 cm^3
• Polarizability: 38.40316 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.48
• LOG S: -2.81
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4