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

• ChemBase ID: 469611
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: N1(C(=O)C2CCOCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CCOCC1
• InChI: InChI=1S/C20H23NO4S/c1-13-2-3-18(26-13)15-10-16-12-21(6-9-25-19(16)17(22)11-15)20(23)14-4-7-24-8-5-14/h2-3,10-11,14,22H,4-9,12H2,1H3
• InChIKey: UHLKLQQPYVBJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.999974
• LogD (pH = 7.4): 2.996765
• Log P: 3.0000155
• Molar Refractivity: 101.1801 cm^3
• Polarizability: 39.984894 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.95
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2