7-(3-chlorophenyl)-4-(1-methylpyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 617608
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: N1(C(=O)C2CN(CC2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-23-6-5-15(12-23)21(26)24-7-8-27-20-17(13-24)9-16(11-19(20)25)14-3-2-4-18(22)10-14/h2-4,9-11,15,25H,5-8,12-13H2,1H3
• InChIKey: ZCKONMIRIWFIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(1-methylpyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(1-methylpyrrolidine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(1-methylpyrrolidin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2998659
• LogD (pH = 7.4): 1.229739
• Log P: 2.5019574
• Molar Refractivity: 106.2593 cm^3
• Polarizability: 42.25929 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.32
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2