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

• ChemBase ID: 476843
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N2O3S/c1-12-7-16(24-20-12)11-21-5-6-23-19-15(10-21)8-14(9-17(19)22)18-4-3-13(2)25-18/h3-4,7-9,22H,5-6,10-11H2,1-2H3
• InChIKey: FKZIMNWEMZCUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.669257
• LogD (pH = 7.4): 3.4592586
• Log P: 3.492505
• Molar Refractivity: 98.6818 cm^3
• Polarizability: 38.462456 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -2.89
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3