1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methyl-2-(methylamino)propan-1-one

• ChemBase ID: 424640
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C(NC)(C)C)C3)csc2c1cccc2
• Canonical SMILES: CNC(C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)(C)C
• InChI: InChI=1S/C22H24N2O3S/c1-22(2,23-3)21(26)24-8-9-27-20-15(12-24)10-14(11-18(20)25)17-13-28-19-7-5-4-6-16(17)19/h4-7,10-11,13,23,25H,8-9,12H2,1-3H3
• InChIKey: QRAYLUIUVHYATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.699556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4872981
• LogD (pH = 7.4): 1.9292209
• Log P: 3.1437552
• Molar Refractivity: 111.1648 cm^3
• Polarizability: 45.47426 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.33
• LOG S: -5.79
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3