4-(2-aminopyridine-4-carbonyl)-7-(1-benzothiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 819598
• Molecular Formular: C23H19N3O3S
• Molecular Mass: 417.48026
• Monoisotopic Mass: 417.11471248
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2cc(ncc2)N)C3)csc2c1cccc2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H19N3O3S/c24-21-11-14(5-6-25-21)23(28)26-7-8-29-22-16(12-26)9-15(10-19(22)27)18-13-30-20-4-2-1-3-17(18)20/h1-6,9-11,13,27H,7-8,12H2,(H2,24,25)
• InChIKey: BQUXFMCDOIQLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopyridine-4-carbonyl)-7-(1-benzothiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-aminopyridine-4-carbonyl)-7-(1-benzothiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2-aminoisonicotinoyl)-7-(1-benzothien-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3156521
• LogD (pH = 7.4): 3.4296062
• Log P: 3.4340591
• Molar Refractivity: 117.3508 cm^3
• Polarizability: 46.183598 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -5.43
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2