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

• ChemBase ID: 834098
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCCn1cncn1
• InChI: InChI=1S/C20H21N5O3/c26-18-10-16(15-3-1-5-21-11-15)9-17-12-24(7-8-28-20(17)18)19(27)4-2-6-25-14-22-13-23-25/h1,3,5,9-11,13-14,26H,2,4,6-8,12H2
• InChIKey: RTOSXQYOVQVBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.82026756
• LogD (pH = 7.4): 0.8763952
• Log P: 0.8799175
• Molar Refractivity: 115.3571 cm^3
• Polarizability: 40.544323 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -3.35
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5