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

• ChemBase ID: 489118
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12nc([nH]c1CCCNC2=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C19H23N3O2/c1-24-14-8-6-13(7-9-14)19(10-2-3-11-19)18-21-15-5-4-12-20-17(23)16(15)22-18/h6-9H,2-5,10-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: BSINHIHLSLCWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.348136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8842843
• LogD (pH = 7.4): 2.88333
• Log P: 2.8876386
• Molar Refractivity: 103.1535 cm^3
• Polarizability: 35.286617 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: 3.31
• LOG S: -4.4
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3