N-[1-benzyl-2-methyl-7-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 320276
• Molecular Formular: C27H26N4O3
• Molecular Mass: 454.52034
• Monoisotopic Mass: 454.20049071
• SMILES: n1(c2c(C(=O)N3Cc4c(OCC3)cccc4)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCOc2c(C1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H26N4O3/c1-18-28-24-15-22(29-19(2)32)14-23(26(24)31(18)16-20-8-4-3-5-9-20)27(33)30-12-13-34-25-11-7-6-10-21(25)17-30/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,29,32)
• InChIKey: KJEYYYXYKUXXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-2-methyl-7-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-[1-benzyl-7-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-1,3-benzodiazol-5-yl]acetamide
• Synonyms: N-[1-benzyl-7-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-2-methyl-1H-benzimidazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0476758
• LogD (pH = 7.4): 3.2581432
• Log P: 3.2616975
• Molar Refractivity: 131.7601 cm^3
• Polarizability: 50.544907 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -6.99
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4