7-(2-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 556449
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12c([nH]c(n1)Cc1nc(cs1)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)Cc1scc(n1)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-10-26-17(21-11)8-16-22-14-7-12(9-20-19(24)18(14)23-16)13-5-3-4-6-15(13)25-2/h3-6,10,12H,7-9H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: RSGHVFNPDWANPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.66473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0177329
• LogD (pH = 7.4): 2.0274942
• Log P: 2.0297112
• Molar Refractivity: 100.0275 cm^3
• Polarizability: 37.731686 Å^3
• Polar Surface Area: 79.9 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: 1.99
• LOG S: -3.58
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4