7-(5-chloropyridin-2-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 748363
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCc1c[nH]nc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C19H19ClN4O2/c20-16-1-2-17(21-11-16)14-7-15-12-24(4-3-13-9-22-23-10-13)5-6-26-19(15)18(25)8-14/h1-2,7-11,25H,3-6,12H2,(H,22,23)
• InChIKey: IYGXPOYVSPBKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.464324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9322071
• LogD (pH = 7.4): 2.6020854
• Log P: 2.8708007
• Molar Refractivity: 101.5429 cm^3
• Polarizability: 39.859356 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -2.55
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4