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

• ChemBase ID: 636219
• Molecular Formular: C19H17ClN2O3
• Molecular Mass: 356.80288
• Monoisotopic Mass: 356.09277009
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1occc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1ccco1
• InChI: InChI=1S/C19H17ClN2O3/c20-15-3-4-17(21-10-15)13-8-14-11-22(12-16-2-1-6-24-16)5-7-25-19(14)18(23)9-13/h1-4,6,8-10,23H,5,7,11-12H2
• InChIKey: HKMWYFVJXQUJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3240404
• LogD (pH = 7.4): 3.4135768
• Log P: 3.4860487
• Molar Refractivity: 95.4914 cm^3
• Polarizability: 38.148853 Å^3
• Polar Surface Area: 58.73 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: 2.48
• LOG S: -2.91
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3