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

• ChemBase ID: 418546
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1c(cncc1)C
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccncc1C
• InChI: InChI=1S/C20H20N4O2/c1-12-10-21-7-6-16(12)19-23-17-9-14(11-22-20(25)18(17)24-19)13-4-3-5-15(8-13)26-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: XJCPPWHOESFPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.355396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1476412
• LogD (pH = 7.4): 2.2198446
• Log P: 2.2251182
• Molar Refractivity: 109.5737 cm^3
• Polarizability: 37.94282 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -4.88
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3