7-(pyridin-3-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 363512
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)ncn[nH]1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncn[nH]1)c1cccnc1
• InChI: InChI=1S/C17H15N5O3/c23-14-7-12(11-2-1-3-18-8-11)6-13-9-22(4-5-25-15(13)14)17(24)16-19-10-20-21-16/h1-3,6-8,10,23H,4-5,9H2,(H,19,20,21)
• InChIKey: SEZCCCLOHJTCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pyridin-3-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(pyridin-3-yl)-4-(2H-1,2,4-triazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-pyridin-3-yl-4-(1H-1,2,4-triazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1735897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.64438087
• LogD (pH = 7.4): -0.3275138
• Log P: 0.5988264
• Molar Refractivity: 91.3355 cm^3
• Polarizability: 34.828514 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.66
• LOG S: -2.41
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 2