2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase ID: 314749
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: C1(Oc2c(CN(C1)CC(=O)N[C@@H]1CC[C@H](CC1)O)cccc2)c1c(F)cccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c24-20-7-3-2-6-19(20)22-14-26(13-16-5-1-4-8-21(16)29-22)15-23(28)25-17-9-11-18(27)12-10-17/h1-8,17-18,22,27H,9-15H2,(H,25,28)/t17-,18-,22?
• InChIKey: ZNXSENICIBFKHY-IQHDZCMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC Traditional name: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• Synonyms: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(trans-4-hydroxycyclohexyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9231225
• LogD (pH = 7.4): 2.7835066
• Log P: 2.8196573
• Molar Refractivity: 109.0813 cm^3
• Polarizability: 42.403625 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.42
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4