2-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 673668
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H21N3O3/c1-10(2)23-13-7-6-11(9-14(13)22-3)16-19-12-5-4-8-18-17(21)15(12)20-16/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: NFFFGPNZWFNJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(4-isopropoxy-3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(4-isopropoxy-3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.045034
• LogD (pH = 7.4): 2.034606
• Log P: 2.046304
• Molar Refractivity: 97.7534 cm^3
• Polarizability: 33.766655 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -4.2
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4