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

• ChemBase ID: 698421
• Molecular Formular: C18H15ClN4O2
• Molecular Mass: 354.7903
• Monoisotopic Mass: 354.08835342
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(c2ncccn2)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1ncccn1
• InChI: InChI=1S/C18H15ClN4O2/c19-14-2-3-15(22-10-14)12-8-13-11-23(18-20-4-1-5-21-18)6-7-25-17(13)16(24)9-12/h1-5,8-10,24H,6-7,11H2
• InChIKey: CXGLITYXCZMJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4541855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3453178
• LogD (pH = 7.4): 3.3439054
• Log P: 3.347725
• Molar Refractivity: 95.5967 cm^3
• Polarizability: 37.272804 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.13
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 2