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

• ChemBase ID: 557300
• Molecular Formular: C18H19ClN6O2
• Molecular Mass: 386.83546
• Monoisotopic Mass: 386.12580156
• SMILES: n1nn(cn1)CCCN1Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCCn3cnnn3)CCOc2c(c1)O
• InChI: InChI=1S/C18H19ClN6O2/c19-15-2-3-16(20-10-15)13-8-14-11-24(4-1-5-25-12-21-22-23-25)6-7-27-18(14)17(26)9-13/h2-3,8-10,12,26H,1,4-7,11H2
• InChIKey: WCKBSJAQXNBSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460777
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.07548411
• LogD (pH = 7.4): 1.651415
• Log P: 1.9424754
• Molar Refractivity: 114.9189 cm^3
• Polarizability: 39.973972 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.59
• LOG S: -2.37
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5