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

• ChemBase ID: 720860
• Molecular Formular: C22H27ClN2O2
• Molecular Mass: 386.91498
• Monoisotopic Mass: 386.17610579
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O2/c23-19-3-1-2-16(11-19)17-10-18-14-25(8-9-27-22(18)21(26)12-17)13-15-4-6-20(24)7-5-15/h1-3,10-12,15,20,26H,4-9,13-14,24H2/t15-,20+
• InChIKey: VJMVWJOEJTVMRP-GSXCWMCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.615019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6921219
• LogD (pH = 7.4): 0.4932833
• Log P: 3.3046153
• Molar Refractivity: 110.0888 cm^3
• Polarizability: 44.439034 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -4.06
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 3