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

• ChemBase ID: 440276
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: c12nc(c3nc4c(o3)ccc(c4)OC)[nH]c1CCCNC2=O
• Canonical SMILES: COc1ccc2c(c1)nc(o2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H14N4O3/c1-21-8-4-5-11-10(7-8)18-15(22-11)13-17-9-3-2-6-16-14(20)12(9)19-13/h4-5,7H,2-3,6H2,1H3,(H,16,20)(H,17,19)
• InChIKey: JLUISLPUFQLWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1335034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0761518
• LogD (pH = 7.4): 0.3790271
• Log P: 1.1547568
• Molar Refractivity: 98.7533 cm^3
• Polarizability: 30.429861 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.43
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 2