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

• ChemBase ID: 709312
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12nc(c3nc4c([nH]3)cc(cc4)OC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H19N5O2/c1-17(2)7-12-13(16(23)18-8-17)22-15(21-12)14-19-10-5-4-9(24-3)6-11(10)20-14/h4-6H,7-8H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: KNNYHFUEYYIRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.491046
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8185171
• LogD (pH = 7.4): 1.6204169
• Log P: 1.8373691
• Molar Refractivity: 109.8684 cm^3
• Polarizability: 34.891453 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: 3.0
• LOG S: -3.96
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 2