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

• ChemBase ID: 771163
• Molecular Formular: C24H23N3O2S
• Molecular Mass: 417.52332
• Monoisotopic Mass: 417.15109799
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2cnc(nc2)CC)csc2c1cccc2
• Canonical SMILES: CCc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O2S/c1-2-23-25-11-16(12-26-23)13-27-7-8-29-24-18(14-27)9-17(10-21(24)28)20-15-30-22-6-4-3-5-19(20)22/h3-6,9-12,15,28H,2,7-8,13-14H2,1H3
• InChIKey: WRGSEJMQDZHKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8672535
• LogD (pH = 7.4): 4.6928716
• Log P: 4.728709
• Molar Refractivity: 120.0803 cm^3
• Polarizability: 48.327003 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