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

• ChemBase ID: 790518
• Molecular Formular: C18H21ClN2O3
• Molecular Mass: 348.82394
• Monoisotopic Mass: 348.12407022
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCCOC
• Canonical SMILES: COCCCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-23-7-2-5-21-6-8-24-18-14(12-21)9-13(10-17(18)22)16-4-3-15(19)11-20-16/h3-4,9-11,22H,2,5-8,12H2,1H3
• InChIKey: KKAGYJFOJRHNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.464465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62128425
• LogD (pH = 7.4): 2.293462
• Log P: 2.5661738
• Molar Refractivity: 94.3968 cm^3
• Polarizability: 37.909622 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -2.53
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5