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

• ChemBase ID: 447255
• Molecular Formular: C22H19N3O3S
• Molecular Mass: 405.46956
• Monoisotopic Mass: 405.11471248
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)c(nc[nH]1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH]cnc1C)c1csc2c1cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-13-20(24-12-23-13)22(27)25-6-7-28-21-15(10-25)8-14(9-18(21)26)17-11-29-19-5-3-2-4-16(17)19/h2-5,8-9,11-12,26H,6-7,10H2,1H3,(H,23,24)
• InChIKey: WRDMGIZJXRONSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-(4-methyl-1H-imidazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-(5-methyl-3H-imidazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1-benzothien-3-yl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.577433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6889296
• LogD (pH = 7.4): 2.8142848
• Log P: 2.8191013
• Molar Refractivity: 111.9176 cm^3
• Polarizability: 44.52375 Å^3
• Polar Surface Area: 78.45 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: 3.81
• LOG S: -5.41
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2