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

• ChemBase ID: 385676
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)cnc1)C1CC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cncn1C1CC1)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-4-2-3-5-21(16)17-10-18-13-25(8-9-28-23(18)22(27)11-17)14-20-12-24-15-26(20)19-6-7-19/h2-5,10-12,15,19,27H,6-9,13-14H2,1H3
• InChIKey: FHKRMRWXEQAEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.646317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6659863
• LogD (pH = 7.4): 3.5772567
• Log P: 3.6577725
• Molar Refractivity: 110.806 cm^3
• Polarizability: 43.62413 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -2.84
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4