methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate

• ChemBase ID: 769315
• Molecular Formular: C18H19ClN2O4
• Molecular Mass: 362.80746
• Monoisotopic Mass: 362.10333478
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C18H19ClN2O4/c1-11(18(23)24-2)21-5-6-25-17-13(10-21)7-12(8-16(17)22)15-4-3-14(19)9-20-15/h3-4,7-9,11,22H,5-6,10H2,1-2H3
• InChIKey: LGVXFGFHIWIXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate
• IUPAC Traditional name: methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
• Synonyms: methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7297301
• LogD (pH = 7.4): 2.887681
• Log P: 2.8939705
• Molar Refractivity: 93.8355 cm^3
• Polarizability: 37.99293 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -2.99
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4