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

• ChemBase ID: 717002
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(sc(cc1)C)c1cc2c(c(c1)O)OCCNC2
• Canonical SMILES: Cc1ccc(s1)c1cc(O)c2c(c1)CNCCO2
• InChI: InChI=1S/C14H15NO2S/c1-9-2-3-13(18-9)10-6-11-8-15-4-5-17-14(11)12(16)7-10/h2-3,6-7,15-16H,4-5,8H2,1H3
• InChIKey: ZQNSYFCTWIVFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -2.03
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 72.8635 cm^3
• Polarizability: 29.288887 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.570515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21961857
• LogD (pH = 7.4): 1.9103897
• Log P: 2.7490704