3-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase ID: 471177
• Molecular Formular: C18H25ClN2O4
• Molecular Mass: 368.8551
• Monoisotopic Mass: 368.15028497
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1Cc2c(OCC1)ccc(c2)Cl)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C18H25ClN2O4/c1-24-9-8-21-6-2-5-18(23,17(21)22)13-20-7-10-25-16-4-3-15(19)11-14(16)12-20/h3-4,11,23H,2,5-10,12-13H2,1H3
• InChIKey: VXVOYLGFRQWFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC Traditional name: 3-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• Synonyms: 3-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5429261
• LogD (pH = 7.4): 1.0064629
• Log P: 1.264518
• Molar Refractivity: 96.1867 cm^3
• Polarizability: 37.598095 Å^3
• Polar Surface Area: 62.24 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: 1.8
• LOG S: -3.43
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5