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

• ChemBase ID: 498038
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C16H18N2O3/c19-6-4-18-5-7-21-16-14(11-18)8-13(9-15(16)20)12-2-1-3-17-10-12/h1-3,8-10,19-20H,4-7,11H2
• InChIKey: CFILPPIFWXHYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.604409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5594803
• LogD (pH = 7.4): 0.86183465
• Log P: 1.021332
• Molar Refractivity: 80.3474 cm^3
• Polarizability: 32.279854 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -1.04
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3