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

• ChemBase ID: 527856
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCc1ncccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCc1ccccn1
• InChI: InChI=1S/C21H20ClN3O2/c22-17-4-5-19(24-13-17)15-11-16-14-25(8-6-18-3-1-2-7-23-18)9-10-27-21(16)20(26)12-15/h1-5,7,11-13,26H,6,8-10,14H2
• InChIKey: OECSOHCUFJTFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.462778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5166364
• LogD (pH = 7.4): 3.1603827
• Log P: 3.387677
• Molar Refractivity: 105.1208 cm^3
• Polarizability: 42.157543 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -1.68
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4