4-[(4-methyl-1H-imidazol-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 650885
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1c(nc[nH]1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1[nH]cnc1C)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-14-5-3-4-6-18(14)16-9-17-11-24(12-19-15(2)22-13-23-19)7-8-26-21(17)20(25)10-16/h3-6,9-10,13,25H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: JDDBEPJXMQTTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.646369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8258481
• LogD (pH = 7.4): 3.0038526
• Log P: 3.0999022
• Molar Refractivity: 103.2896 cm^3
• Polarizability: 40.67568 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -2.78
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3