N-[1-ethyl-2-(pyridin-3-yl)-7-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase ID: 393446
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: c1(n(c2c(C(=O)N3Cc4c(OCC3)cccc4)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCOc2c(C1)cccc2)CC)c1cccnc1
• InChI: InChI=1S/C27H27N5O4/c1-3-32-25-21(27(34)31-11-12-36-23-9-5-4-7-19(23)16-31)13-20(29-24(33)17-35-2)14-22(25)30-26(32)18-8-6-10-28-15-18/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H,29,33)
• InChIKey: SXTMDAJDQRXTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37292
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3782368
• LogD (pH = 7.4): 2.403607
• Log P: 2.403944
• Molar Refractivity: 146.8535 cm^3
• Polarizability: 52.931797 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.06
• LOG S: -5.11
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4