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

• ChemBase ID: 853759
• Molecular Formular: C21H19NO4S
• Molecular Mass: 381.44486
• Monoisotopic Mass: 381.10347909
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)c1c(O)cccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccccc1O
• InChI: InChI=1S/C21H19NO4S/c1-13-6-7-19(27-13)14-10-15-12-22(8-9-26-20(15)18(24)11-14)21(25)16-4-2-3-5-17(16)23/h2-7,10-11,23-24H,8-9,12H2,1H3
• InChIKey: BIWAELOIWVZHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.151684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.778658
• LogD (pH = 7.4): 4.7088695
• Log P: 4.7796187
• Molar Refractivity: 105.0808 cm^3
• Polarizability: 40.79184 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -3.9
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2