7-(5-chloropyridin-2-yl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 404702
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1ncccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1ccccn1
• InChI: InChI=1S/C20H18ClN3O2/c21-16-4-5-18(23-11-16)14-9-15-12-24(13-17-3-1-2-6-22-17)7-8-26-20(15)19(25)10-14/h1-6,9-11,25H,7-8,12-13H2
• InChIKey: WIBDPWQSQINROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.786529
• LogD (pH = 7.4): 3.2739902
• Log P: 3.2896016
• Molar Refractivity: 100.4214 cm^3
• Polarizability: 40.389168 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -1.14
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3