4-benzyl-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 826445
• Molecular Formular: C21H21NO2S
• Molecular Mass: 351.46194
• Monoisotopic Mass: 351.12929992
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1ccccc1
• InChI: InChI=1S/C21H21NO2S/c1-15-7-8-20(25-15)17-11-18-14-22(13-16-5-3-2-4-6-16)9-10-24-21(18)19(23)12-17/h2-8,11-12,23H,9-10,13-14H2,1H3
• InChIKey: NMRUQJXMSNTRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-benzyl-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-benzyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4273782
• LogD (pH = 7.4): 4.880829
• Log P: 5.076588
• Molar Refractivity: 102.7708 cm^3
• Polarizability: 40.751774 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -4.28
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3