1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 628767
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N1(C(=O)C(N2CCOCC2)C)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C23H34N2O4/c1-17(24-9-12-28-13-10-24)23(27)25-11-14-29-21-8-7-19(15-20(21)16-25)22(26)18-5-3-2-4-6-18/h7-8,15,17-18,22,26H,2-6,9-14,16H2,1H3
• InChIKey: GYODENNYELZGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(morpholin-4-yl)propan-1-one
• Synonyms: cyclohexyl{4-[2-(4-morpholinyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0678754
• LogD (pH = 7.4): 2.4528291
• Log P: 2.4608035
• Molar Refractivity: 112.5946 cm^3
• Polarizability: 44.1647 Å^3
• Polar Surface Area: 62.24 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: 3.07
• LOG S: -2.32
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4