N-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase ID: 753722
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-12(23)20-4-5-22-6-7-25-18-14(11-22)8-13(9-17(18)24)16-3-2-15(19)10-21-16/h2-3,8-10,24H,4-7,11H2,1H3,(H,20,23)
• InChIKey: KCFUIXUYLOHYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• Synonyms: N-{2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7292436
• LogD (pH = 7.4): 1.6732514
• Log P: 1.7231917
• Molar Refractivity: 95.8815 cm^3
• Polarizability: 38.43063 Å^3
• Polar Surface Area: 74.69 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: 0.73
• LOG S: -2.46
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4