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

• ChemBase ID: 338016
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)C2COCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1COCC1
• InChI: InChI=1S/C19H20N2O4/c22-17-9-15(13-2-1-4-20-10-13)8-16-11-21(5-7-25-18(16)17)19(23)14-3-6-24-12-14/h1-2,4,8-10,14,22H,3,5-7,11-12H2
• InChIKey: YBOUFXQOTYNJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolane-3-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(oxolane-3-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-pyridin-3-yl-4-(tetrahydrofuran-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0112681
• LogD (pH = 7.4): 1.0671537
• Log P: 1.0706729
• Molar Refractivity: 92.322 cm^3
• Polarizability: 36.825916 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.02
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2