7-(1-benzothiophen-3-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 688118
• Molecular Formular: C21H19N3O3S
• Molecular Mass: 393.45886
• Monoisotopic Mass: 393.11471248
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2nc(on2)C)csc2c1cccc2
• Canonical SMILES: Cc1onc(n1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H19N3O3S/c1-13-22-20(23-27-13)11-24-6-7-26-21-15(10-24)8-14(9-18(21)25)17-12-28-19-5-3-2-4-16(17)19/h2-5,8-9,12,25H,6-7,10-11H2,1H3
• InChIKey: OYIVAQINOQVNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9302106
• LogD (pH = 7.4): 3.9934046
• Log P: 3.9970388
• Molar Refractivity: 108.7322 cm^3
• Polarizability: 43.34193 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.46
• LOG S: -4.87
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3