7-(3-chlorophenyl)-4-{spiro[2.3]hexane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 671268
• Molecular Formular: C22H22ClNO3
• Molecular Mass: 383.86798
• Monoisotopic Mass: 383.12882125
• SMILES: C1(C2(C1)CCC2)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CC21CCC2
• InChI: InChI=1S/C22H22ClNO3/c23-17-4-1-3-14(10-17)15-9-16-13-24(7-8-27-20(16)19(25)11-15)21(26)18-12-22(18)5-2-6-22/h1,3-4,9-11,18,25H,2,5-8,12-13H2
• InChIKey: YDFRVBIDEWZSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-{spiro[2.3]hexane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-{spiro[2.3]hexane-1-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(spiro[2.3]hex-1-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.107719
• LogD (pH = 7.4): 4.1052794
• Log P: 4.1077504
• Molar Refractivity: 104.5097 cm^3
• Polarizability: 41.84524 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -5.24
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2