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

• ChemBase ID: 729012
• Molecular Formular: C18H21ClN2O3
• Molecular Mass: 348.82394
• Monoisotopic Mass: 348.12407022
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC(O)CC
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)O
• InChI: InChI=1S/C18H21ClN2O3/c1-2-15(22)11-21-5-6-24-18-13(10-21)7-12(8-17(18)23)16-4-3-14(19)9-20-16/h3-4,7-9,15,22-23H,2,5-6,10-11H2,1H3
• InChIKey: WMHUEPBGUIZGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.461699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0139035
• LogD (pH = 7.4): 2.622882
• Log P: 2.9503243
• Molar Refractivity: 93.723 cm^3
• Polarizability: 37.837032 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -2.9
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4