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

• ChemBase ID: 361287
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c12nc(c3nc4c([nH]3)cc(cc4)OC)[nH]c1CCCNC2=O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H15N5O2/c1-22-8-4-5-9-11(7-8)19-13(17-9)14-18-10-3-2-6-16-15(21)12(10)20-14/h4-5,7H,2-3,6H2,1H3,(H,16,21)(H,17,19)(H,18,20)
• InChIKey: ADPOIOBGFNVUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5029054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0756415
• LogD (pH = 7.4): 0.8816552
• Log P: 1.0943954
• Molar Refractivity: 100.9987 cm^3
• Polarizability: 31.213404 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.96
• LOG S: -3.04
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 2