7-(5-chloropyridin-2-yl)-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 656135
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C18H21ClN2O2/c1-12(2)10-21-5-6-23-18-14(11-21)7-13(8-17(18)22)16-4-3-15(19)9-20-16/h3-4,7-9,12,22H,5-6,10-11H2,1-2H3
• InChIKey: DRAJDHVANKNHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.475104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5270413
• LogD (pH = 7.4): 3.2802496
• Log P: 3.7754993
• Molar Refractivity: 92.2321 cm^3
• Polarizability: 37.221992 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.42
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3