1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[methyl(propan-2-yl)amino]ethan-1-one

• ChemBase ID: 511855
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CN(C(C)C)C)C1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-14(2)23(3)13-20(26)24-7-8-27-21-17(12-24)9-16(11-19(21)25)15-5-4-6-18(22)10-15/h4-6,9-11,14,25H,7-8,12-13H2,1-3H3
• InChIKey: CLIMZYAKXRVTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.652002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9073395
• LogD (pH = 7.4): 2.674108
• Log P: 3.2890077
• Molar Refractivity: 107.8844 cm^3
• Polarizability: 42.988876 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.95
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4