1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 530827
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CCn2cnnc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CCn1cnnc1
• InChI: InChI=1S/C21H22N4O3/c1-15-4-2-3-5-18(15)16-10-17-12-25(8-9-28-21(17)19(26)11-16)20(27)6-7-24-13-22-23-14-24/h2-5,10-11,13-14,26H,6-9,12H2,1H3
• InChIKey: NYCXEFGSUYCJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 7-(2-methylphenyl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7254577
• LogD (pH = 7.4): 1.72331
• Log P: 1.7257642
• Molar Refractivity: 107.7904 cm^3
• Polarizability: 41.36646 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.33
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4