1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one

• ChemBase ID: 407718
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H17ClN2O3/c1-2-3-17(23)21-6-7-24-18-13(11-21)8-12(9-16(18)22)15-5-4-14(19)10-20-15/h2,4-5,8-10,22H,1,3,6-7,11H2
• InChIKey: TVHXPLHZFKBYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one
• IUPAC Traditional name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
• Synonyms: 4-but-3-enoyl-7-(5-chloropyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.768834
• LogD (pH = 7.4): 2.7655447
• Log P: 2.7693398
• Molar Refractivity: 92.0311 cm^3
• Polarizability: 36.659657 Å^3
• Polar Surface Area: 62.66 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: 2.23
• LOG S: -3.62
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3