4-cyclopropanecarbonyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 616411
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CC1
• InChI: InChI=1S/C20H21NO3/c1-13-4-2-3-5-17(13)15-10-16-12-21(20(23)14-6-7-14)8-9-24-19(16)18(22)11-15/h2-5,10-11,14,22H,6-9,12H2,1H3
• InChIKey: NVLKDGZVBLCPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropanecarbonyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-cyclopropanecarbonyl-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(cyclopropylcarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4491873
• LogD (pH = 7.4): 3.4467678
• Log P: 3.4492183
• Molar Refractivity: 92.9236 cm^3
• Polarizability: 36.96349 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -3.91
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2