7-(3-chlorophenyl)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 596288
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: n1c(occ1CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C22H23ClN2O3/c1-14(2)22-24-19(13-28-22)12-25-6-7-27-21-17(11-25)8-16(10-20(21)26)15-4-3-5-18(23)9-15/h3-5,8-10,13-14,26H,6-7,11-12H2,1-2H3
• InChIKey: FDUMHFSQDZFXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.295492
• LogD (pH = 7.4): 4.638316
• Log P: 4.6475744
• Molar Refractivity: 109.4587 cm^3
• Polarizability: 43.58843 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -3.87
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4