2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 713115
• Molecular Formular: C20H23ClN2O3
• Molecular Mass: 374.86122
• Monoisotopic Mass: 374.13972029
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H23ClN2O3/c1-13(2)22-19(25)12-23-6-7-26-20-16(11-23)8-15(10-18(20)24)14-4-3-5-17(21)9-14/h3-5,8-10,13,24H,6-7,11-12H2,1-2H3,(H,22,25)
• InChIKey: PPDIJCFNSAJQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropylacetamide
• Synonyms: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.573775
• LogD (pH = 7.4): 3.181366
• Log P: 3.2012508
• Molar Refractivity: 102.9877 cm^3
• Polarizability: 41.146564 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: 3.43
• LOG S: -4.86
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4