7-(4-chlorophenyl)-2-(pyridin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 409181
• Molecular Formular: C18H15ClN4O
• Molecular Mass: 338.7909
• Monoisotopic Mass: 338.0934388
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccccn1
• InChI: InChI=1S/C18H15ClN4O/c19-13-6-4-11(5-7-13)12-9-15-16(18(24)21-10-12)23-17(22-15)14-3-1-2-8-20-14/h1-8,12H,9-10H2,(H,21,24)(H,22,23)
• InChIKey: QWWNPRCHSDZXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.39411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8587506
• LogD (pH = 7.4): 2.8226922
• Log P: 2.859263
• Molar Refractivity: 102.5021 cm^3
• Polarizability: 35.53471 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -4.82
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2