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

• ChemBase ID: 574876
• Molecular Formular: C21H21NO3S
• Molecular Mass: 367.46134
• Monoisotopic Mass: 367.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H21NO3S/c1-14-2-7-20(26-14)16-10-17-13-22(8-9-25-21(17)19(24)11-16)12-15-3-5-18(23)6-4-15/h2-7,10-11,23-24H,8-9,12-13H2,1H3
• InChIKey: JLXOJNAILAGAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.206125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.424365
• LogD (pH = 7.4): 4.6621017
• Log P: 4.773023
• Molar Refractivity: 104.7517 cm^3
• Polarizability: 41.330963 Å^3
• Polar Surface Area: 52.93 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: 3.4
• LOG S: -3.19
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3