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

• ChemBase ID: 474425
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)C2(CC2)N)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H22N2O3/c1-13-4-2-3-5-16(13)14-10-15-12-22(19(24)20(21)6-7-20)8-9-25-18(15)17(23)11-14/h2-5,10-11,23H,6-9,12,21H2,1H3
• InChIKey: MILMJYLPGBVSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminocyclopropanecarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(1-aminocyclopropanecarbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1-aminocyclopropyl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.66214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13973358
• LogD (pH = 7.4): 1.518802
• Log P: 2.2794592
• Molar Refractivity: 96.1351 cm^3
• Polarizability: 38.48769 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -2.98
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2