N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 629653
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(Cc2c(OCC1)cccc2)CC(=O)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-15-6-7-20-18(12-15)21-8-9-22-19(24)14-23-10-11-25-17-5-3-2-4-16(17)13-23/h2-7,12H,8-11,13-14H2,1H3,(H,20,21)(H,22,24)
• InChIKey: NNXOODOYPZHVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6230495
• LogD (pH = 7.4): 1.3133582
• Log P: 1.6448686
• Molar Refractivity: 99.379 cm^3
• Polarizability: 37.4968 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.18
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6