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

• ChemBase ID: 778688
• Molecular Formular: C24H23N3O2S
• Molecular Mass: 417.52332
• Monoisotopic Mass: 417.15109799
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2nc(ncc2)CC)csc2c1cccc2
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O2S/c1-2-23-25-8-7-18(26-23)14-27-9-10-29-24-17(13-27)11-16(12-21(24)28)20-15-30-22-6-4-3-5-19(20)22/h3-8,11-12,15,28H,2,9-10,13-14H2,1H3
• InChIKey: KEHOTLQQDZZBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.475589
• LogD (pH = 7.4): 4.8764987
• Log P: 4.88782
• Molar Refractivity: 119.5581 cm^3
• Polarizability: 48.327583 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -4.88
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4