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

• ChemBase ID: 718270
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c12nc([nH]c1CCCNC2=O)COc1c(Cl)cccc1C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COc1c(C)cccc1Cl
• InChI: InChI=1S/C15H16ClN3O2/c1-9-4-2-5-10(16)14(9)21-8-12-18-11-6-3-7-17-15(20)13(11)19-12/h2,4-5H,3,6-8H2,1H3,(H,17,20)(H,18,19)
• InChIKey: YROQQDXIDCGWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.492226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3201222
• LogD (pH = 7.4): 2.2914326
• Log P: 2.3209276
• Molar Refractivity: 80.8068 cm^3
• Polarizability: 30.58219 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.63
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3