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

• ChemBase ID: 509326
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12nc(c3nc4c(o3)ccc(c4)C(C)(C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C18H20N4O2/c1-18(2,3)10-6-7-13-12(9-10)21-17(24-13)15-20-11-5-4-8-19-16(23)14(11)22-15/h6-7,9H,4-5,8H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: UMHWNRSXDJNVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.130898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.778459
• LogD (pH = 7.4): 2.0810914
• Log P: 2.8574843
• Molar Refractivity: 110.956 cm^3
• Polarizability: 35.174744 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -5.18
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 2