2-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 733184
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H19N3O4/c1-21-11-7-9(8-12(22-2)14(11)23-3)15-18-10-5-4-6-17-16(20)13(10)19-15/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: JTFOFVQCAYHLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.853564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.114085
• LogD (pH = 7.4): 1.1020857
• Log P: 1.1152498
• Molar Refractivity: 95.0492 cm^3
• Polarizability: 32.630207 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -3.32
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 4