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

• ChemBase ID: 792600
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(c2nc3c([nH]2)CC(c2cc(OC)ccc2)CNC3=O)nc2c(n1C)cccc2
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-27-18-9-4-3-8-16(18)25-21(27)20-24-17-11-14(12-23-22(28)19(17)26-20)13-6-5-7-15(10-13)29-2/h3-10,14H,11-12H2,1-2H3,(H,23,28)(H,24,26)
• InChIKey: HIBXNXRLWGQALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.034085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8086848
• LogD (pH = 7.4): 2.7382684
• Log P: 2.8168483
• Molar Refractivity: 130.462 cm^3
• Polarizability: 42.48384 Å^3
• Polar Surface Area: 84.83 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: 3.11
• LOG S: -5.53
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3